From 63015812226f1d845e3585e991b17ee40e0da4eb Mon Sep 17 00:00:00 2001 From: ricalessandri Date: Wed, 5 Oct 2022 16:13:45 -0500 Subject: [PATCH 01/10] Add PTMA AA FF to polyply library [arXiv:2209.02072] --- polyply/data/oplsaaLigParGen/CH3.ff | 45 ++ .../oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff | 388 ++++++++++++++++++ polyply/data/oplsaaLigParGen/citations.bib | 11 + polyply/data/oplsaaLigParGen/links_PTMA.ff | 162 ++++++++ 4 files changed, 606 insertions(+) create mode 100644 polyply/data/oplsaaLigParGen/CH3.ff create mode 100644 polyply/data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff create mode 100644 polyply/data/oplsaaLigParGen/links_PTMA.ff diff --git a/polyply/data/oplsaaLigParGen/CH3.ff b/polyply/data/oplsaaLigParGen/CH3.ff new file mode 100644 index 00000000..6f10814b --- /dev/null +++ b/polyply/data/oplsaaLigParGen/CH3.ff @@ -0,0 +1,45 @@ +; +;;;;;; "alpha" METHYL TERMINI for PTMA +; +[ moleculetype ] +; Name nrexcl +CH3a 3 +[ atoms ] +; nr type resnr residue atom cgnr charge mass + 1 opls_800 1 CH3a C1 1 -0.3029 12.0110 + 2 opls_805 1 CH3a H2 2 0.0694 1.0080 + 3 opls_805 1 CH3a H3 3 0.0694 1.0080 + 4 opls_805 1 CH3a H4 4 0.0694 1.0080 +[ bonds ] +; ai aj funct c0 c1 + 2 1 1 0.1090 284512.000 + 3 1 1 0.1090 284512.000 + 4 1 1 0.1090 284512.000 +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 2 1 3 1 107.800 276.144 + 3 1 4 1 107.800 276.144 + 2 1 4 1 107.800 276.144 + + +;;;;;; "beta" METHYL TERMINI for PTMA +; +[ moleculetype ] +; Name nrexcl +CH3b 3 +[ atoms ] +; nr type resnr residue atom cgnr charge mass + 1 opls_800 1 CH3b C1 1 -0.1854 12.0110 + 2 opls_805 1 CH3b H2 2 0.0386 1.0080 + 3 opls_805 1 CH3b H3 3 0.0386 1.0080 + 4 opls_805 1 CH3b H4 4 0.0386 1.0080 +[ bonds ] +; ai aj funct c0 c1 + 2 1 1 0.1090 284512.000 + 3 1 1 0.1090 284512.000 + 4 1 1 0.1090 284512.000 +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 2 1 3 1 107.800 276.144 + 3 1 4 1 107.800 276.144 + 2 1 4 1 107.800 276.144 diff --git a/polyply/data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff b/polyply/data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff new file mode 100644 index 00000000..3c9a330f --- /dev/null +++ b/polyply/data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff @@ -0,0 +1,388 @@ +;;;; +;;;; +;;;; GENERATED BY LigParGen Server +;;;; Jorgensen Lab @ Yale University +;;;; +;;;[ atomtypes ] +;;; opls_800 C800 12.0110 0.000 A 3.50000E-01 2.76144E-01 ; carbon +;;; opls_801 O801 15.9990 0.000 A 2.96000E-01 8.78640E-01 ; oxygen (1) carbonyl +;;; opls_802 O802 15.9990 0.000 A 2.90000E-01 5.85760E-01 ; oxygen (2) ester +;;; opls_803 N803 14.0070 0.000 A 3.25000E-01 7.11280E-01 ; nitrogen +;;; opls_804 O804 15.9990 0.000 A 2.96000E-01 7.11280E-01 ; oxygen (3) nitroxide +;;; opls_805 H805 1.0080 0.000 A 2.50000E-01 1.25520E-01 ; hydrogen +;;; +[ moleculetype ] +; Name nrexcl +PTMA 3 +[ atoms ] +; nr type resnr residue atom cgnr charge mass + 1 opls_800 1 PTMA C01 1 0.1290 12.0110 + 2 opls_800 1 PTMA C02 2 -0.3162 12.0110 + 3 opls_800 1 PTMA C03 3 0.7197 12.0110 + 4 opls_801 1 PTMA O04 4 -0.5893 15.9990 + 5 opls_802 1 PTMA O05 5 -0.5513 15.9990 + 6 opls_800 1 PTMA C06 6 0.7739 12.0110 + 7 opls_800 1 PTMA C07 7 -0.5528 12.0110 + 8 opls_800 1 PTMA C08 8 0.6418 12.0110 + 9 opls_803 1 PTMA N09 9 -0.0431 14.0070 + 10 opls_800 1 PTMA C10 10 0.6418 12.0110 + 11 opls_800 1 PTMA C11 11 -0.5528 12.0110 + 12 opls_800 1 PTMA C12 12 -0.3472 12.0110 + 13 opls_800 1 PTMA C13 13 -0.3493 12.0110 + 14 opls_804 1 PTMA O14 14 -0.4348 15.9990 + 15 opls_800 1 PTMA C15 15 -0.3493 12.0110 + 16 opls_800 1 PTMA C16 16 -0.3472 12.0110 + 17 opls_800 1 PTMA C17 17 0.0415 12.0110 + 18 opls_805 1 PTMA H18 18 0.0695 1.0080 + 19 opls_805 1 PTMA H19 19 0.0695 1.0080 + 20 opls_805 1 PTMA H20 20 0.0695 1.0080 + 21 opls_805 1 PTMA H21 21 -0.0576 1.0080 + 22 opls_805 1 PTMA H22 22 0.0983 1.0080 + 23 opls_805 1 PTMA H23 23 0.0983 1.0080 + 24 opls_805 1 PTMA H24 24 0.1162 1.0080 + 25 opls_805 1 PTMA H25 25 0.1162 1.0080 + 26 opls_805 1 PTMA H26 26 0.0722 1.0080 + 27 opls_805 1 PTMA H27 27 0.0722 1.0080 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1 + 3 38 1 + 2 39 1 + 12 30 1 + 11 31 1 + 9 33 1 + 7 35 1 + 3 39 1 + 12 31 1 + 9 34 1 + 7 36 1 + 9 35 1 + 7 37 1 + 9 36 1 + 9 37 1 + 16 32 1 + 16 33 1 + 16 34 1 + 15 35 1 + 15 36 1 + 15 37 1 + 21 22 1 + 21 23 1 + 21 24 1 + 21 25 1 +[ citation ] +2022RAlessandri-arXiv +OPLSLigParGen1 +OPLSLigParGen2 +polyply diff --git a/polyply/data/oplsaaLigParGen/citations.bib b/polyply/data/oplsaaLigParGen/citations.bib index 2097cb2a..9d8bea32 100644 --- a/polyply/data/oplsaaLigParGen/citations.bib +++ b/polyply/data/oplsaaLigParGen/citations.bib @@ -45,3 +45,14 @@ @article{polyply volume={13}, pages={68} } + +@article{2022RAlessandri-arXiv, + title={Predicting Electronic Properties of Radical-Containing Polymers at Coarse-Grained Resolutions}, + author={Riccardo Alessandri and Juan J. de Pablo}, + year={2022}, + eprint={2209.02072}, + archivePrefix={arXiv}, + primaryClass={cond-mat.soft}, + doi={https://doi.org/10.48550/arXiv.2209.02072} +} + diff --git a/polyply/data/oplsaaLigParGen/links_PTMA.ff b/polyply/data/oplsaaLigParGen/links_PTMA.ff new file mode 100644 index 00000000..55cf36d7 --- /dev/null +++ b/polyply/data/oplsaaLigParGen/links_PTMA.ff @@ -0,0 +1,162 @@ +;------------------------------------- +; PTMA-PTMA connection +;------------------------------------- +[link] +resname "PTMA" +[ bonds ] + C17 +C01 1 0.1529 224262.400 {"group": "connection"} +[ angles ] + C01 C17 +C01 1 112.700 488.273 {"group": "connection"} + C17 +C01 +C02 1 112.700 488.273 {"group": "connection"} + C17 +C01 +C03 1 111.100 527.184 {"group": "connection"} + C17 +C01 +C17 1 112.700 488.273 {"group": "connection"} + H38 C17 +C01 1 110.700 313.800 {"group": "connection"} + H39 C17 +C01 1 110.700 313.800 {"group": "connection"} +[ dihedrals ] + +C03 +C01 C17 C01 3 -4.960 6.286 1.310 -2.636 -0.000 0.000 {"group": "connection"} + +C01 C17 C01 C03 3 -4.960 6.286 1.310 -2.636 -0.000 0.000 {"group": "connection"} + +C17 +C01 C17 C01 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"group": "connection"} + +C01 C17 C01 C02 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"group": "connection"} + +C02 +C01 C17 C01 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"group": "connection"} + H38 C17 +C01 +C03 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 {"group": "connection"} + H39 C17 +C01 +C03 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 {"group": "connection"} + +H38 +C17 +C01 C17 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"group": "connection"} + H38 C17 +C01 +C17 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"group": "connection"} + H39 C17 +C01 +C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"group": "connection"} + H39 C17 +C01 +C17 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"group": "connection"} + +H39 +C17 +C01 C17 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"group": "connection"} + H38 C17 +C01 +C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"group": "connection"} + +H18 +C02 +C01 C17 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"group": "connection"} + +H19 +C02 +C01 C17 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"group": "connection"} + +H20 +C02 +C01 C17 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"group": "connection"} + +O04 +C03 +C01 C17 3 0.000 0.000 0.000 -0.000 -0.000 0.000 {"group": "connection"} + +O05 +C03 +C01 C17 3 -1.157 -3.471 0.000 4.628 -0.000 0.000 {"group": "connection"} +[ pairs ] + C02 +C01 1 {"group": "connection"} + C03 +C01 1 {"group": "connection"} + C01 +C02 1 {"group": "connection"} + C01 +C03 1 {"group": "connection"} + C01 +C17 1 {"group": "connection"} + C17 +O04 1 {"group": "connection"} + C17 +O05 1 {"group": "connection"} + +C02 H38 1 {"group": "connection"} + +C03 H38 1 {"group": "connection"} + +C02 H39 1 {"group": "connection"} + +C03 H39 1 {"group": "connection"} + +C17 H38 1 {"group": "connection"} + +C17 H39 1 {"group": "connection"} + C17 +H18 1 {"group": "connection"} + C17 +H19 1 {"group": "connection"} + C17 +H20 1 {"group": "connection"} + C17 +H38 1 {"group": "connection"} + C17 +H39 1 {"group": "connection"} +[link] +; for bonded potentials spanning three residues +resname "PTMA" +[ dihedrals ] + C17 +C01 +C17 ++C01 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"i-j-k", "group":"connection"} ; across three residues +[ pairs ] + C17 ++C01 1 {"comment":"i-j-k", "group":"connection"} ; across three residues + + + +;-------------------------------------------------------------------------- +; Termination of PTMA polymer with a CH3 group on the "alpha" carbon +;-------------------------------------------------------------------------- +[link] +resname "CH3a|PTMA" +[ atoms ] + C01 {"replace": {"charge": 0.2237}} +[ bonds ] + -C1 C01 1 0.1529 224262.400 {"comment":"alpha-C-link", "group":"termini"} +[ angles ] + -C1 C01 C02 1 112.700 488.273 {"comment":"alpha-C-link", "group":"termini"} + -C1 C01 C03 1 111.100 527.184 {"comment":"alpha-C-link", "group":"termini"} + -C1 C01 C07 1 112.700 488.273 {"comment":"alpha-C-link", "group":"termini"} + C01 -C1 -H2 1 110.700 313.800 {"comment":"alpha-C-link", "group":"termini"} + C01 -C1 -H3 1 110.700 313.800 {"comment":"alpha-C-link", "group":"termini"} + C01 -C1 -H4 1 110.700 313.800 {"comment":"alpha-C-link", "group":"termini"} +[ dihedrals ] + +C01 C07 C01 -C1 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} + -H2 -C1 C01 C03 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} + -H3 -C1 C01 C03 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} + -H4 -C1 C01 C03 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} + -H4 -C1 C01 C07 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} + -H4 -C1 C01 C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} + -H2 -C1 C01 C07 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} + -H3 -C1 C01 C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} + H20 C02 C01 -C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} + -H2 -C1 C01 C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} + H18 C02 C01 -C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} + H39 C07 C01 -C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} + H38 C07 C01 -C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} + -H3 -C1 C01 C07 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} + H19 C02 C01 -C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} + O04 C03 C01 -C1 3 0.000 0.000 0.000 -0.000 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} + O05 C03 C01 -C1 3 -1.157 -3.471 0.000 4.628 -0.000 0.000 {"comment":"alpha-C-link", "group":"termini"} +[ pairs ] + -C1 O04 1 {"comment":"alpha-C-link", "group":"termini"} + -C1 O05 1 {"comment":"alpha-C-link", "group":"termini"} + -C1 +C01 1 {"comment":"alpha-C-link", "group":"termini"} + -C1 H18 1 {"comment":"alpha-C-link", "group":"termini"} + -C1 H19 1 {"comment":"alpha-C-link", "group":"termini"} + -C1 H20 1 {"comment":"alpha-C-link", "group":"termini"} + -C1 H38 1 {"comment":"alpha-C-link", "group":"termini"} + -C1 H39 1 {"comment":"alpha-C-link", "group":"termini"} + C02 -H2 1 {"comment":"alpha-C-link", "group":"termini"} + C03 -H2 1 {"comment":"alpha-C-link", "group":"termini"} + C07 -H2 1 {"comment":"alpha-C-link", "group":"termini"} + C02 -H3 1 {"comment":"alpha-C-link", "group":"termini"} + C03 -H3 1 {"comment":"alpha-C-link", "group":"termini"} + C07 -H3 1 {"comment":"alpha-C-link", "group":"termini"} + C02 -H4 1 {"comment":"alpha-C-link", "group":"termini"} + C03 -H4 1 {"comment":"alpha-C-link", "group":"termini"} + C07 -H4 1 {"comment":"alpha-C-link", "group":"termini"} + + + +;-------------------------------------------------------------------------- +; Termination of PTMA polymer with a CH3 group on the "beta" carbon +;-------------------------------------------------------------------------- +[link] +resname "PTMA|CH3b" +[ atoms ] + C17 {"replace": {"charge": 0.1111}} +[ bonds ] + +C1 C17 1 0.1529 224262.400 {"comment":"beta-C-link", "group": "termini"} +[ angles ] + C01 C17 +C1 1 112.700 488.273 {"comment":"beta-C-link", "group": "termini"} + C17 +C1 +H2 1 110.700 313.800 {"comment":"beta-C-link", "group": "termini"} + C17 +C1 +H3 1 110.700 313.800 {"comment":"beta-C-link", "group": "termini"} + C17 +C1 +H4 1 110.700 313.800 {"comment":"beta-C-link", "group": "termini"} + +H2 +C1 +H3 1 107.800 276.144 {"comment":"beta-C-link", "group": "termini"} + +C1 C17 H39 1 110.700 313.800 {"comment":"beta-C-link", "group": "termini"} + +H2 +C1 +H4 1 107.800 276.144 {"comment":"beta-C-link", "group": "termini"} + +C1 C17 H38 1 110.700 313.800 {"comment":"beta-C-link", "group": "termini"} + +H3 +C1 +H4 1 107.800 276.144 {"comment":"beta-C-link", "group": "termini"} +[ dihedrals ] + +C1 C17 C01 C03 3 -4.960 6.286 1.310 -2.636 -0.000 0.000 {"comment":"beta-C-link", "group": "termini"} + +C1 C17 C01 C02 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"beta-C-link", "group": "termini"} + +C1 C17 C01 -C17 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"beta-C-link", "group": "termini"} + +H4 +C1 C17 C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link", "group": "termini"} + +H3 +C1 C17 C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link", "group": "termini"} + +H2 +C1 C17 C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link", "group": "termini"} + +H2 +C1 C17 H39 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link", "group": "termini"} + +H4 +C1 C17 H38 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link", "group": "termini"} + +H2 +C1 C17 H38 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link", "group": "termini"} + +H4 +C1 C17 H39 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link", "group": "termini"} + +H3 +C1 C17 H39 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link", "group": "termini"} + +H3 +C1 C17 H38 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link", "group": "termini"} +[ pairs ] + -C17 +C1 1 {"comment":"beta-C-link", "group": "termini"} + C02 +C1 1 {"comment":"beta-C-link", "group": "termini"} + C03 +C1 1 {"comment":"beta-C-link", "group": "termini"} + C01 +H2 1 {"comment":"beta-C-link", "group": "termini"} + H38 +H2 1 {"comment":"beta-C-link", "group": "termini"} + H39 +H2 1 {"comment":"beta-C-link", "group": "termini"} + C01 +H3 1 {"comment":"beta-C-link", "group": "termini"} + H38 +H3 1 {"comment":"beta-C-link", "group": "termini"} + H39 +H3 1 {"comment":"beta-C-link", "group": "termini"} + C01 +H4 1 {"comment":"beta-C-link", "group": "termini"} + H38 +H4 1 {"comment":"beta-C-link", "group": "termini"} + H39 +H4 1 {"comment":"beta-C-link", "group": "termini"} From adc6800b701bbf614ad53ac16ff266b2eafddc08 Mon Sep 17 00:00:00 2001 From: ricalessandri Date: Mon, 21 Aug 2023 10:22:41 -0500 Subject: [PATCH 02/10] Use standard OPLS atomtype labels for PTMA --- polyply/data/oplsaaLigParGen/CH3.ff | 16 ++-- .../oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff | 91 ++++++++----------- 2 files changed, 47 insertions(+), 60 deletions(-) diff --git a/polyply/data/oplsaaLigParGen/CH3.ff b/polyply/data/oplsaaLigParGen/CH3.ff index 6f10814b..355269da 100644 --- a/polyply/data/oplsaaLigParGen/CH3.ff +++ b/polyply/data/oplsaaLigParGen/CH3.ff @@ -6,10 +6,10 @@ CH3a 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass - 1 opls_800 1 CH3a C1 1 -0.3029 12.0110 - 2 opls_805 1 CH3a H2 2 0.0694 1.0080 - 3 opls_805 1 CH3a H3 3 0.0694 1.0080 - 4 opls_805 1 CH3a H4 4 0.0694 1.0080 + 1 opls_135 1 CH3a C1 1 -0.3029 12.0110 + 2 opls_140 1 CH3a H2 2 0.0694 1.0080 + 3 opls_140 1 CH3a H3 3 0.0694 1.0080 + 4 opls_140 1 CH3a H4 4 0.0694 1.0080 [ bonds ] ; ai aj funct c0 c1 2 1 1 0.1090 284512.000 @@ -29,10 +29,10 @@ CH3a 3 CH3b 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass - 1 opls_800 1 CH3b C1 1 -0.1854 12.0110 - 2 opls_805 1 CH3b H2 2 0.0386 1.0080 - 3 opls_805 1 CH3b H3 3 0.0386 1.0080 - 4 opls_805 1 CH3b H4 4 0.0386 1.0080 + 1 opls_135 1 CH3b C1 1 -0.1854 12.0110 + 2 opls_140 1 CH3b H2 2 0.0386 1.0080 + 3 opls_140 1 CH3b H3 3 0.0386 1.0080 + 4 opls_140 1 CH3b H4 4 0.0386 1.0080 [ bonds ] ; ai aj funct c0 c1 2 1 1 0.1090 284512.000 diff --git a/polyply/data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff b/polyply/data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff index 3c9a330f..892c7cdf 100644 --- a/polyply/data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff +++ b/polyply/data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff @@ -1,60 +1,47 @@ -;;;; -;;;; -;;;; GENERATED BY LigParGen Server -;;;; Jorgensen Lab @ Yale University -;;;; -;;;[ atomtypes ] -;;; opls_800 C800 12.0110 0.000 A 3.50000E-01 2.76144E-01 ; carbon -;;; opls_801 O801 15.9990 0.000 A 2.96000E-01 8.78640E-01 ; oxygen (1) carbonyl -;;; opls_802 O802 15.9990 0.000 A 2.90000E-01 5.85760E-01 ; oxygen (2) ester -;;; opls_803 N803 14.0070 0.000 A 3.25000E-01 7.11280E-01 ; nitrogen -;;; opls_804 O804 15.9990 0.000 A 2.96000E-01 7.11280E-01 ; oxygen (3) nitroxide -;;; opls_805 H805 1.0080 0.000 A 2.50000E-01 1.25520E-01 ; hydrogen -;;; [ moleculetype ] ; Name nrexcl PTMA 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass - 1 opls_800 1 PTMA C01 1 0.1290 12.0110 - 2 opls_800 1 PTMA C02 2 -0.3162 12.0110 - 3 opls_800 1 PTMA C03 3 0.7197 12.0110 - 4 opls_801 1 PTMA O04 4 -0.5893 15.9990 - 5 opls_802 1 PTMA O05 5 -0.5513 15.9990 - 6 opls_800 1 PTMA C06 6 0.7739 12.0110 - 7 opls_800 1 PTMA C07 7 -0.5528 12.0110 - 8 opls_800 1 PTMA C08 8 0.6418 12.0110 - 9 opls_803 1 PTMA N09 9 -0.0431 14.0070 - 10 opls_800 1 PTMA C10 10 0.6418 12.0110 - 11 opls_800 1 PTMA C11 11 -0.5528 12.0110 - 12 opls_800 1 PTMA C12 12 -0.3472 12.0110 - 13 opls_800 1 PTMA C13 13 -0.3493 12.0110 - 14 opls_804 1 PTMA O14 14 -0.4348 15.9990 - 15 opls_800 1 PTMA C15 15 -0.3493 12.0110 - 16 opls_800 1 PTMA C16 16 -0.3472 12.0110 - 17 opls_800 1 PTMA C17 17 0.0415 12.0110 - 18 opls_805 1 PTMA H18 18 0.0695 1.0080 - 19 opls_805 1 PTMA H19 19 0.0695 1.0080 - 20 opls_805 1 PTMA H20 20 0.0695 1.0080 - 21 opls_805 1 PTMA H21 21 -0.0576 1.0080 - 22 opls_805 1 PTMA H22 22 0.0983 1.0080 - 23 opls_805 1 PTMA H23 23 0.0983 1.0080 - 24 opls_805 1 PTMA H24 24 0.1162 1.0080 - 25 opls_805 1 PTMA H25 25 0.1162 1.0080 - 26 opls_805 1 PTMA H26 26 0.0722 1.0080 - 27 opls_805 1 PTMA H27 27 0.0722 1.0080 - 28 opls_805 1 PTMA H28 28 0.0722 1.0080 - 29 opls_805 1 PTMA H29 29 0.0928 1.0080 - 30 opls_805 1 PTMA H30 30 0.0928 1.0080 - 31 opls_805 1 PTMA H31 31 0.0928 1.0080 - 32 opls_805 1 PTMA H32 32 0.0670 1.0080 - 33 opls_805 1 PTMA H33 33 0.0670 1.0080 - 34 opls_805 1 PTMA H34 34 0.0670 1.0080 - 35 opls_805 1 PTMA H35 35 0.0805 1.0080 - 36 opls_805 1 PTMA H36 36 0.0805 1.0080 - 37 opls_805 1 PTMA H37 37 0.0805 1.0080 - 38 opls_805 1 PTMA H38 38 -0.0159 1.0080 - 39 opls_805 1 PTMA H39 39 -0.0159 1.0080 + 1 opls_135 1 PTMA C01 1 0.1290 12.0110 + 2 opls_135 1 PTMA C02 2 -0.3162 12.0110 + 3 opls_135 1 PTMA C03 3 0.7197 12.0110 + 4 opls_002 1 PTMA O04 4 -0.5893 15.9990 + 5 opls_179 1 PTMA O05 5 -0.5513 15.9990 + 6 opls_135 1 PTMA C06 6 0.7739 12.0110 + 7 opls_135 1 PTMA C07 7 -0.5528 12.0110 + 8 opls_135 1 PTMA C08 8 0.6418 12.0110 + 9 opls_003 1 PTMA N09 9 -0.0431 14.0070 + 10 opls_135 1 PTMA C10 10 0.6418 12.0110 + 11 opls_135 1 PTMA C11 11 -0.5528 12.0110 + 12 opls_135 1 PTMA C12 12 -0.3472 12.0110 + 13 opls_135 1 PTMA C13 13 -0.3493 12.0110 + 14 opls_761 1 PTMA O14 14 -0.4348 15.9990 + 15 opls_135 1 PTMA C15 15 -0.3493 12.0110 + 16 opls_135 1 PTMA C16 16 -0.3472 12.0110 + 17 opls_135 1 PTMA C17 17 0.0415 12.0110 + 18 opls_140 1 PTMA H18 18 0.0695 1.0080 + 19 opls_140 1 PTMA H19 19 0.0695 1.0080 + 20 opls_140 1 PTMA H20 20 0.0695 1.0080 + 21 opls_140 1 PTMA H21 21 -0.0576 1.0080 + 22 opls_140 1 PTMA H22 22 0.0983 1.0080 + 23 opls_140 1 PTMA H23 23 0.0983 1.0080 + 24 opls_140 1 PTMA H24 24 0.1162 1.0080 + 25 opls_140 1 PTMA H25 25 0.1162 1.0080 + 26 opls_140 1 PTMA H26 26 0.0722 1.0080 + 27 opls_140 1 PTMA H27 27 0.0722 1.0080 + 28 opls_140 1 PTMA H28 28 0.0722 1.0080 + 29 opls_140 1 PTMA H29 29 0.0928 1.0080 + 30 opls_140 1 PTMA H30 30 0.0928 1.0080 + 31 opls_140 1 PTMA H31 31 0.0928 1.0080 + 32 opls_140 1 PTMA H32 32 0.0670 1.0080 + 33 opls_140 1 PTMA H33 33 0.0670 1.0080 + 34 opls_140 1 PTMA H34 34 0.0670 1.0080 + 35 opls_140 1 PTMA H35 35 0.0805 1.0080 + 36 opls_140 1 PTMA H36 36 0.0805 1.0080 + 37 opls_140 1 PTMA H37 37 0.0805 1.0080 + 38 opls_140 1 PTMA H38 38 -0.0159 1.0080 + 39 opls_140 1 PTMA H39 39 -0.0159 1.0080 [ bonds ] 2 1 1 0.1529 224262.400 3 1 1 0.1522 265265.600 From 1f0394150b1c7b9b582e8f5e8522ccdcd6306056 Mon Sep 17 00:00:00 2001 From: ricalessandri Date: Mon, 21 Aug 2023 10:24:37 -0500 Subject: [PATCH 03/10] Update citation for PTMA.oplsaa.LigParGen.ff --- .../data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff | 2 +- polyply/data/oplsaaLigParGen/citations.bib | 15 ++++++++------- 2 files changed, 9 insertions(+), 8 deletions(-) diff --git a/polyply/data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff b/polyply/data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff index 892c7cdf..20433618 100644 --- a/polyply/data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff +++ b/polyply/data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff @@ -369,7 +369,7 @@ PTMA 3 21 24 1 21 25 1 [ citation ] -2022RAlessandri-arXiv +2023RAlessandri-Macromolecules OPLSLigParGen1 OPLSLigParGen2 polyply diff --git a/polyply/data/oplsaaLigParGen/citations.bib b/polyply/data/oplsaaLigParGen/citations.bib index 9d8bea32..4cbde812 100644 --- a/polyply/data/oplsaaLigParGen/citations.bib +++ b/polyply/data/oplsaaLigParGen/citations.bib @@ -46,13 +46,14 @@ @article{polyply pages={68} } -@article{2022RAlessandri-arXiv, - title={Predicting Electronic Properties of Radical-Containing Polymers at Coarse-Grained Resolutions}, +@article{2023RAlessandri-Macromolecules, + title={Prediction of Electronic Properties of Radical-Containing Polymers at Coarse-Grained Resolutions}, author={Riccardo Alessandri and Juan J. de Pablo}, - year={2022}, - eprint={2209.02072}, - archivePrefix={arXiv}, - primaryClass={cond-mat.soft}, - doi={https://doi.org/10.48550/arXiv.2209.02072} + journal={Macromolecules}, + volume={56}, + number={10}, + pages={3574-3584}, + year={2023}, + doi={10.1021/acs.macromol.3c00141} } From 9e101443beee962c947771f296dc4d7521699d1d Mon Sep 17 00:00:00 2001 From: ricalessandri Date: Mon, 21 Aug 2023 10:43:05 -0500 Subject: [PATCH 04/10] Somehow, PTMA citation was not working; fixed --- polyply/data/oplsaaLigParGen/citations.bib | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/polyply/data/oplsaaLigParGen/citations.bib b/polyply/data/oplsaaLigParGen/citations.bib index 4cbde812..0bf51ad9 100644 --- a/polyply/data/oplsaaLigParGen/citations.bib +++ b/polyply/data/oplsaaLigParGen/citations.bib @@ -48,12 +48,12 @@ @article{polyply @article{2023RAlessandri-Macromolecules, title={Prediction of Electronic Properties of Radical-Containing Polymers at Coarse-Grained Resolutions}, - author={Riccardo Alessandri and Juan J. de Pablo}, + author={Alessandri, Riccardo and de Pablo, Juan J}, journal={Macromolecules}, + doi={10.1021/acs.macromol.3c00141}, volume={56}, number={10}, pages={3574-3584}, - year={2023}, - doi={10.1021/acs.macromol.3c00141} + year={2023} } From 2e207a39206b5beeaeb6047fc9ced0952a3e2e08 Mon Sep 17 00:00:00 2001 From: ricalessandri Date: Mon, 21 Aug 2023 10:43:36 -0500 Subject: [PATCH 05/10] Add test for PTMA AA (opls) --- .../oplsaaLigParGen/PTMA/polyply/PTMA.itp | 4092 +++++++++++++++++ .../oplsaaLigParGen/PTMA/polyply/command | 1 + polyply/tests/test_lib_files.py | 1 + 3 files changed, 4094 insertions(+) create mode 100644 polyply/tests/test_data/library_tests/oplsaaLigParGen/PTMA/polyply/PTMA.itp create mode 100644 polyply/tests/test_data/library_tests/oplsaaLigParGen/PTMA/polyply/command diff --git a/polyply/tests/test_data/library_tests/oplsaaLigParGen/PTMA/polyply/PTMA.itp b/polyply/tests/test_data/library_tests/oplsaaLigParGen/PTMA/polyply/PTMA.itp new file mode 100644 index 00000000..8a969381 --- /dev/null +++ b/polyply/tests/test_data/library_tests/oplsaaLigParGen/PTMA/polyply/PTMA.itp @@ -0,0 +1,4092 @@ +; /Users/alessandri/miniconda3/envs/polyplyRA/bin/polyply gen_params -lib oplsaaLigParGen -name PTMA -seq CH3a:1 PTMA:10 CH3b:1 -o PTMA.itp + +; Please cite the following papers: +; Dodda, L S; Cabeza de Vaca, I; Tirado-Rives, J; Jorgensen, W L; Nucleic Acids Research 2017; 10.1093/nar/gkx312 +; Alessandri, R; de Pablo, J J; Macromolecules 2023; 10.1021/acs.macromol.3c00141 +; Grunewald, F; Alessandri, R; Kroon, P C; Monticelli, L; Souza, P C; Marrink, S J; Nature Communications 2022; 10.1038/s41467-021-27627-4 +; Jorgensen, W L; Tirado-Rives, J; Proceedings of the National Academy of Sciences 2005; 10.1073/pnas.0408037102 + +[ moleculetype ] +PTMA 3 + +[ atoms ] + 1 opls_135 1 CH3a C1 1 -0.3029 12.011 + 2 opls_140 1 CH3a H2 2 0.0694 1.008 + 3 opls_140 1 CH3a H3 3 0.0694 1.008 + 4 opls_140 1 CH3a H4 4 0.0694 1.008 + 5 opls_135 2 PTMA C01 5 0.2237 12.011 + 6 opls_135 2 PTMA C02 6 -0.3162 12.011 + 7 opls_135 2 PTMA C03 7 0.7197 12.011 + 8 opls_002 2 PTMA O04 8 -0.5893 15.999 + 9 opls_179 2 PTMA O05 9 -0.5513 15.999 + 10 opls_135 2 PTMA C06 10 0.7739 12.011 + 11 opls_135 2 PTMA C07 11 -0.5528 12.011 + 12 opls_135 2 PTMA C08 12 0.6418 12.011 + 13 opls_003 2 PTMA N09 13 -0.0431 14.007 + 14 opls_135 2 PTMA C10 14 0.6418 12.011 + 15 opls_135 2 PTMA C11 15 -0.5528 12.011 + 16 opls_135 2 PTMA C12 16 -0.3472 12.011 + 17 opls_135 2 PTMA C13 17 -0.3493 12.011 + 18 opls_761 2 PTMA O14 18 -0.4348 15.999 + 19 opls_135 2 PTMA C15 19 -0.3493 12.011 + 20 opls_135 2 PTMA C16 20 -0.3472 12.011 + 21 opls_135 2 PTMA C17 21 0.0415 12.011 + 22 opls_140 2 PTMA H18 22 0.0695 1.008 + 23 opls_140 2 PTMA H19 23 0.0695 1.008 + 24 opls_140 2 PTMA H20 24 0.0695 1.008 + 25 opls_140 2 PTMA H21 25 -0.0576 1.008 + 26 opls_140 2 PTMA H22 26 0.0983 1.008 + 27 opls_140 2 PTMA H23 27 0.0983 1.008 + 28 opls_140 2 PTMA H24 28 0.1162 1.008 + 29 opls_140 2 PTMA H25 29 0.1162 1.008 + 30 opls_140 2 PTMA H26 30 0.0722 1.008 + 31 opls_140 2 PTMA H27 31 0.0722 1.008 + 32 opls_140 2 PTMA H28 32 0.0722 1.008 + 33 opls_140 2 PTMA H29 33 0.0928 1.008 + 34 opls_140 2 PTMA H30 34 0.0928 1.008 + 35 opls_140 2 PTMA H31 35 0.0928 1.008 + 36 opls_140 2 PTMA H32 36 0.067 1.008 + 37 opls_140 2 PTMA H33 37 0.067 1.008 + 38 opls_140 2 PTMA H34 38 0.067 1.008 + 39 opls_140 2 PTMA H35 39 0.0805 1.008 + 40 opls_140 2 PTMA H36 40 0.0805 1.008 + 41 opls_140 2 PTMA H37 41 0.0805 1.008 + 42 opls_140 2 PTMA H38 42 -0.0159 1.008 + 43 opls_140 2 PTMA H39 43 -0.0159 1.008 + 44 opls_135 3 PTMA C01 44 0.129 12.011 + 45 opls_135 3 PTMA C02 45 -0.3162 12.011 + 46 opls_135 3 PTMA C03 46 0.7197 12.011 + 47 opls_002 3 PTMA O04 47 -0.5893 15.999 + 48 opls_179 3 PTMA O05 48 -0.5513 15.999 + 49 opls_135 3 PTMA C06 49 0.7739 12.011 + 50 opls_135 3 PTMA C07 50 -0.5528 12.011 + 51 opls_135 3 PTMA C08 51 0.6418 12.011 + 52 opls_003 3 PTMA N09 52 -0.0431 14.007 + 53 opls_135 3 PTMA C10 53 0.6418 12.011 + 54 opls_135 3 PTMA C11 54 -0.5528 12.011 + 55 opls_135 3 PTMA C12 55 -0.3472 12.011 + 56 opls_135 3 PTMA C13 56 -0.3493 12.011 + 57 opls_761 3 PTMA O14 57 -0.4348 15.999 + 58 opls_135 3 PTMA C15 58 -0.3493 12.011 + 59 opls_135 3 PTMA C16 59 -0.3472 12.011 + 60 opls_135 3 PTMA C17 60 0.0415 12.011 + 61 opls_140 3 PTMA H18 61 0.0695 1.008 + 62 opls_140 3 PTMA H19 62 0.0695 1.008 + 63 opls_140 3 PTMA H20 63 0.0695 1.008 + 64 opls_140 3 PTMA H21 64 -0.0576 1.008 + 65 opls_140 3 PTMA H22 65 0.0983 1.008 + 66 opls_140 3 PTMA H23 66 0.0983 1.008 + 67 opls_140 3 PTMA H24 67 0.1162 1.008 + 68 opls_140 3 PTMA H25 68 0.1162 1.008 + 69 opls_140 3 PTMA H26 69 0.0722 1.008 + 70 opls_140 3 PTMA H27 70 0.0722 1.008 + 71 opls_140 3 PTMA H28 71 0.0722 1.008 + 72 opls_140 3 PTMA H29 72 0.0928 1.008 + 73 opls_140 3 PTMA H30 73 0.0928 1.008 + 74 opls_140 3 PTMA H31 74 0.0928 1.008 + 75 opls_140 3 PTMA H32 75 0.067 1.008 + 76 opls_140 3 PTMA H33 76 0.067 1.008 + 77 opls_140 3 PTMA H34 77 0.067 1.008 + 78 opls_140 3 PTMA H35 78 0.0805 1.008 + 79 opls_140 3 PTMA H36 79 0.0805 1.008 + 80 opls_140 3 PTMA H37 80 0.0805 1.008 + 81 opls_140 3 PTMA H38 81 -0.0159 1.008 + 82 opls_140 3 PTMA H39 82 -0.0159 1.008 + 83 opls_135 4 PTMA C01 83 0.129 12.011 + 84 opls_135 4 PTMA C02 84 -0.3162 12.011 + 85 opls_135 4 PTMA C03 85 0.7197 12.011 + 86 opls_002 4 PTMA O04 86 -0.5893 15.999 + 87 opls_179 4 PTMA O05 87 -0.5513 15.999 + 88 opls_135 4 PTMA C06 88 0.7739 12.011 + 89 opls_135 4 PTMA C07 89 -0.5528 12.011 + 90 opls_135 4 PTMA C08 90 0.6418 12.011 + 91 opls_003 4 PTMA N09 91 -0.0431 14.007 + 92 opls_135 4 PTMA C10 92 0.6418 12.011 + 93 opls_135 4 PTMA C11 93 -0.5528 12.011 + 94 opls_135 4 PTMA C12 94 -0.3472 12.011 + 95 opls_135 4 PTMA C13 95 -0.3493 12.011 + 96 opls_761 4 PTMA O14 96 -0.4348 15.999 + 97 opls_135 4 PTMA C15 97 -0.3493 12.011 + 98 opls_135 4 PTMA C16 98 -0.3472 12.011 + 99 opls_135 4 PTMA C17 99 0.0415 12.011 +100 opls_140 4 PTMA H18 100 0.0695 1.008 +101 opls_140 4 PTMA H19 101 0.0695 1.008 +102 opls_140 4 PTMA H20 102 0.0695 1.008 +103 opls_140 4 PTMA H21 103 -0.0576 1.008 +104 opls_140 4 PTMA H22 104 0.0983 1.008 +105 opls_140 4 PTMA H23 105 0.0983 1.008 +106 opls_140 4 PTMA H24 106 0.1162 1.008 +107 opls_140 4 PTMA H25 107 0.1162 1.008 +108 opls_140 4 PTMA H26 108 0.0722 1.008 +109 opls_140 4 PTMA H27 109 0.0722 1.008 +110 opls_140 4 PTMA H28 110 0.0722 1.008 +111 opls_140 4 PTMA H29 111 0.0928 1.008 +112 opls_140 4 PTMA H30 112 0.0928 1.008 +113 opls_140 4 PTMA H31 113 0.0928 1.008 +114 opls_140 4 PTMA H32 114 0.067 1.008 +115 opls_140 4 PTMA H33 115 0.067 1.008 +116 opls_140 4 PTMA H34 116 0.067 1.008 +117 opls_140 4 PTMA H35 117 0.0805 1.008 +118 opls_140 4 PTMA H36 118 0.0805 1.008 +119 opls_140 4 PTMA H37 119 0.0805 1.008 +120 opls_140 4 PTMA H38 120 -0.0159 1.008 +121 opls_140 4 PTMA H39 121 -0.0159 1.008 +122 opls_135 5 PTMA C01 122 0.129 12.011 +123 opls_135 5 PTMA C02 123 -0.3162 12.011 +124 opls_135 5 PTMA C03 124 0.7197 12.011 +125 opls_002 5 PTMA O04 125 -0.5893 15.999 +126 opls_179 5 PTMA O05 126 -0.5513 15.999 +127 opls_135 5 PTMA C06 127 0.7739 12.011 +128 opls_135 5 PTMA C07 128 -0.5528 12.011 +129 opls_135 5 PTMA C08 129 0.6418 12.011 +130 opls_003 5 PTMA N09 130 -0.0431 14.007 +131 opls_135 5 PTMA C10 131 0.6418 12.011 +132 opls_135 5 PTMA C11 132 -0.5528 12.011 +133 opls_135 5 PTMA C12 133 -0.3472 12.011 +134 opls_135 5 PTMA C13 134 -0.3493 12.011 +135 opls_761 5 PTMA O14 135 -0.4348 15.999 +136 opls_135 5 PTMA C15 136 -0.3493 12.011 +137 opls_135 5 PTMA C16 137 -0.3472 12.011 +138 opls_135 5 PTMA C17 138 0.0415 12.011 +139 opls_140 5 PTMA H18 139 0.0695 1.008 +140 opls_140 5 PTMA H19 140 0.0695 1.008 +141 opls_140 5 PTMA H20 141 0.0695 1.008 +142 opls_140 5 PTMA H21 142 -0.0576 1.008 +143 opls_140 5 PTMA H22 143 0.0983 1.008 +144 opls_140 5 PTMA H23 144 0.0983 1.008 +145 opls_140 5 PTMA H24 145 0.1162 1.008 +146 opls_140 5 PTMA H25 146 0.1162 1.008 +147 opls_140 5 PTMA H26 147 0.0722 1.008 +148 opls_140 5 PTMA H27 148 0.0722 1.008 +149 opls_140 5 PTMA H28 149 0.0722 1.008 +150 opls_140 5 PTMA H29 150 0.0928 1.008 +151 opls_140 5 PTMA H30 151 0.0928 1.008 +152 opls_140 5 PTMA H31 152 0.0928 1.008 +153 opls_140 5 PTMA H32 153 0.067 1.008 +154 opls_140 5 PTMA H33 154 0.067 1.008 +155 opls_140 5 PTMA H34 155 0.067 1.008 +156 opls_140 5 PTMA H35 156 0.0805 1.008 +157 opls_140 5 PTMA H36 157 0.0805 1.008 +158 opls_140 5 PTMA H37 158 0.0805 1.008 +159 opls_140 5 PTMA H38 159 -0.0159 1.008 +160 opls_140 5 PTMA H39 160 -0.0159 1.008 +161 opls_135 6 PTMA C01 161 0.129 12.011 +162 opls_135 6 PTMA C02 162 -0.3162 12.011 +163 opls_135 6 PTMA C03 163 0.7197 12.011 +164 opls_002 6 PTMA O04 164 -0.5893 15.999 +165 opls_179 6 PTMA O05 165 -0.5513 15.999 +166 opls_135 6 PTMA C06 166 0.7739 12.011 +167 opls_135 6 PTMA C07 167 -0.5528 12.011 +168 opls_135 6 PTMA C08 168 0.6418 12.011 +169 opls_003 6 PTMA N09 169 -0.0431 14.007 +170 opls_135 6 PTMA C10 170 0.6418 12.011 +171 opls_135 6 PTMA C11 171 -0.5528 12.011 +172 opls_135 6 PTMA C12 172 -0.3472 12.011 +173 opls_135 6 PTMA C13 173 -0.3493 12.011 +174 opls_761 6 PTMA O14 174 -0.4348 15.999 +175 opls_135 6 PTMA C15 175 -0.3493 12.011 +176 opls_135 6 PTMA C16 176 -0.3472 12.011 +177 opls_135 6 PTMA C17 177 0.0415 12.011 +178 opls_140 6 PTMA H18 178 0.0695 1.008 +179 opls_140 6 PTMA H19 179 0.0695 1.008 +180 opls_140 6 PTMA H20 180 0.0695 1.008 +181 opls_140 6 PTMA H21 181 -0.0576 1.008 +182 opls_140 6 PTMA H22 182 0.0983 1.008 +183 opls_140 6 PTMA H23 183 0.0983 1.008 +184 opls_140 6 PTMA H24 184 0.1162 1.008 +185 opls_140 6 PTMA H25 185 0.1162 1.008 +186 opls_140 6 PTMA H26 186 0.0722 1.008 +187 opls_140 6 PTMA H27 187 0.0722 1.008 +188 opls_140 6 PTMA H28 188 0.0722 1.008 +189 opls_140 6 PTMA H29 189 0.0928 1.008 +190 opls_140 6 PTMA H30 190 0.0928 1.008 +191 opls_140 6 PTMA H31 191 0.0928 1.008 +192 opls_140 6 PTMA H32 192 0.067 1.008 +193 opls_140 6 PTMA H33 193 0.067 1.008 +194 opls_140 6 PTMA H34 194 0.067 1.008 +195 opls_140 6 PTMA H35 195 0.0805 1.008 +196 opls_140 6 PTMA H36 196 0.0805 1.008 +197 opls_140 6 PTMA H37 197 0.0805 1.008 +198 opls_140 6 PTMA H38 198 -0.0159 1.008 +199 opls_140 6 PTMA H39 199 -0.0159 1.008 +200 opls_135 7 PTMA C01 200 0.129 12.011 +201 opls_135 7 PTMA C02 201 -0.3162 12.011 +202 opls_135 7 PTMA C03 202 0.7197 12.011 +203 opls_002 7 PTMA O04 203 -0.5893 15.999 +204 opls_179 7 PTMA O05 204 -0.5513 15.999 +205 opls_135 7 PTMA C06 205 0.7739 12.011 +206 opls_135 7 PTMA C07 206 -0.5528 12.011 +207 opls_135 7 PTMA C08 207 0.6418 12.011 +208 opls_003 7 PTMA N09 208 -0.0431 14.007 +209 opls_135 7 PTMA C10 209 0.6418 12.011 +210 opls_135 7 PTMA C11 210 -0.5528 12.011 +211 opls_135 7 PTMA C12 211 -0.3472 12.011 +212 opls_135 7 PTMA C13 212 -0.3493 12.011 +213 opls_761 7 PTMA O14 213 -0.4348 15.999 +214 opls_135 7 PTMA C15 214 -0.3493 12.011 +215 opls_135 7 PTMA C16 215 -0.3472 12.011 +216 opls_135 7 PTMA C17 216 0.0415 12.011 +217 opls_140 7 PTMA H18 217 0.0695 1.008 +218 opls_140 7 PTMA H19 218 0.0695 1.008 +219 opls_140 7 PTMA H20 219 0.0695 1.008 +220 opls_140 7 PTMA H21 220 -0.0576 1.008 +221 opls_140 7 PTMA H22 221 0.0983 1.008 +222 opls_140 7 PTMA H23 222 0.0983 1.008 +223 opls_140 7 PTMA H24 223 0.1162 1.008 +224 opls_140 7 PTMA H25 224 0.1162 1.008 +225 opls_140 7 PTMA H26 225 0.0722 1.008 +226 opls_140 7 PTMA H27 226 0.0722 1.008 +227 opls_140 7 PTMA H28 227 0.0722 1.008 +228 opls_140 7 PTMA H29 228 0.0928 1.008 +229 opls_140 7 PTMA H30 229 0.0928 1.008 +230 opls_140 7 PTMA H31 230 0.0928 1.008 +231 opls_140 7 PTMA H32 231 0.067 1.008 +232 opls_140 7 PTMA H33 232 0.067 1.008 +233 opls_140 7 PTMA H34 233 0.067 1.008 +234 opls_140 7 PTMA H35 234 0.0805 1.008 +235 opls_140 7 PTMA H36 235 0.0805 1.008 +236 opls_140 7 PTMA H37 236 0.0805 1.008 +237 opls_140 7 PTMA H38 237 -0.0159 1.008 +238 opls_140 7 PTMA H39 238 -0.0159 1.008 +239 opls_135 8 PTMA C01 239 0.129 12.011 +240 opls_135 8 PTMA C02 240 -0.3162 12.011 +241 opls_135 8 PTMA C03 241 0.7197 12.011 +242 opls_002 8 PTMA O04 242 -0.5893 15.999 +243 opls_179 8 PTMA O05 243 -0.5513 15.999 +244 opls_135 8 PTMA C06 244 0.7739 12.011 +245 opls_135 8 PTMA C07 245 -0.5528 12.011 +246 opls_135 8 PTMA C08 246 0.6418 12.011 +247 opls_003 8 PTMA N09 247 -0.0431 14.007 +248 opls_135 8 PTMA C10 248 0.6418 12.011 +249 opls_135 8 PTMA C11 249 -0.5528 12.011 +250 opls_135 8 PTMA C12 250 -0.3472 12.011 +251 opls_135 8 PTMA C13 251 -0.3493 12.011 +252 opls_761 8 PTMA O14 252 -0.4348 15.999 +253 opls_135 8 PTMA C15 253 -0.3493 12.011 +254 opls_135 8 PTMA C16 254 -0.3472 12.011 +255 opls_135 8 PTMA C17 255 0.0415 12.011 +256 opls_140 8 PTMA H18 256 0.0695 1.008 +257 opls_140 8 PTMA H19 257 0.0695 1.008 +258 opls_140 8 PTMA H20 258 0.0695 1.008 +259 opls_140 8 PTMA H21 259 -0.0576 1.008 +260 opls_140 8 PTMA H22 260 0.0983 1.008 +261 opls_140 8 PTMA H23 261 0.0983 1.008 +262 opls_140 8 PTMA H24 262 0.1162 1.008 +263 opls_140 8 PTMA H25 263 0.1162 1.008 +264 opls_140 8 PTMA H26 264 0.0722 1.008 +265 opls_140 8 PTMA H27 265 0.0722 1.008 +266 opls_140 8 PTMA H28 266 0.0722 1.008 +267 opls_140 8 PTMA H29 267 0.0928 1.008 +268 opls_140 8 PTMA H30 268 0.0928 1.008 +269 opls_140 8 PTMA H31 269 0.0928 1.008 +270 opls_140 8 PTMA H32 270 0.067 1.008 +271 opls_140 8 PTMA H33 271 0.067 1.008 +272 opls_140 8 PTMA H34 272 0.067 1.008 +273 opls_140 8 PTMA H35 273 0.0805 1.008 +274 opls_140 8 PTMA H36 274 0.0805 1.008 +275 opls_140 8 PTMA H37 275 0.0805 1.008 +276 opls_140 8 PTMA H38 276 -0.0159 1.008 +277 opls_140 8 PTMA H39 277 -0.0159 1.008 +278 opls_135 9 PTMA C01 278 0.129 12.011 +279 opls_135 9 PTMA C02 279 -0.3162 12.011 +280 opls_135 9 PTMA C03 280 0.7197 12.011 +281 opls_002 9 PTMA O04 281 -0.5893 15.999 +282 opls_179 9 PTMA O05 282 -0.5513 15.999 +283 opls_135 9 PTMA C06 283 0.7739 12.011 +284 opls_135 9 PTMA C07 284 -0.5528 12.011 +285 opls_135 9 PTMA C08 285 0.6418 12.011 +286 opls_003 9 PTMA N09 286 -0.0431 14.007 +287 opls_135 9 PTMA C10 287 0.6418 12.011 +288 opls_135 9 PTMA C11 288 -0.5528 12.011 +289 opls_135 9 PTMA C12 289 -0.3472 12.011 +290 opls_135 9 PTMA C13 290 -0.3493 12.011 +291 opls_761 9 PTMA O14 291 -0.4348 15.999 +292 opls_135 9 PTMA C15 292 -0.3493 12.011 +293 opls_135 9 PTMA C16 293 -0.3472 12.011 +294 opls_135 9 PTMA C17 294 0.0415 12.011 +295 opls_140 9 PTMA H18 295 0.0695 1.008 +296 opls_140 9 PTMA H19 296 0.0695 1.008 +297 opls_140 9 PTMA H20 297 0.0695 1.008 +298 opls_140 9 PTMA H21 298 -0.0576 1.008 +299 opls_140 9 PTMA H22 299 0.0983 1.008 +300 opls_140 9 PTMA H23 300 0.0983 1.008 +301 opls_140 9 PTMA H24 301 0.1162 1.008 +302 opls_140 9 PTMA H25 302 0.1162 1.008 +303 opls_140 9 PTMA H26 303 0.0722 1.008 +304 opls_140 9 PTMA H27 304 0.0722 1.008 +305 opls_140 9 PTMA H28 305 0.0722 1.008 +306 opls_140 9 PTMA H29 306 0.0928 1.008 +307 opls_140 9 PTMA H30 307 0.0928 1.008 +308 opls_140 9 PTMA H31 308 0.0928 1.008 +309 opls_140 9 PTMA H32 309 0.067 1.008 +310 opls_140 9 PTMA H33 310 0.067 1.008 +311 opls_140 9 PTMA H34 311 0.067 1.008 +312 opls_140 9 PTMA H35 312 0.0805 1.008 +313 opls_140 9 PTMA H36 313 0.0805 1.008 +314 opls_140 9 PTMA H37 314 0.0805 1.008 +315 opls_140 9 PTMA H38 315 -0.0159 1.008 +316 opls_140 9 PTMA H39 316 -0.0159 1.008 +317 opls_135 10 PTMA C01 317 0.129 12.011 +318 opls_135 10 PTMA C02 318 -0.3162 12.011 +319 opls_135 10 PTMA C03 319 0.7197 12.011 +320 opls_002 10 PTMA O04 320 -0.5893 15.999 +321 opls_179 10 PTMA O05 321 -0.5513 15.999 +322 opls_135 10 PTMA C06 322 0.7739 12.011 +323 opls_135 10 PTMA C07 323 -0.5528 12.011 +324 opls_135 10 PTMA C08 324 0.6418 12.011 +325 opls_003 10 PTMA N09 325 -0.0431 14.007 +326 opls_135 10 PTMA C10 326 0.6418 12.011 +327 opls_135 10 PTMA C11 327 -0.5528 12.011 +328 opls_135 10 PTMA C12 328 -0.3472 12.011 +329 opls_135 10 PTMA C13 329 -0.3493 12.011 +330 opls_761 10 PTMA O14 330 -0.4348 15.999 +331 opls_135 10 PTMA C15 331 -0.3493 12.011 +332 opls_135 10 PTMA C16 332 -0.3472 12.011 +333 opls_135 10 PTMA C17 333 0.0415 12.011 +334 opls_140 10 PTMA H18 334 0.0695 1.008 +335 opls_140 10 PTMA H19 335 0.0695 1.008 +336 opls_140 10 PTMA H20 336 0.0695 1.008 +337 opls_140 10 PTMA H21 337 -0.0576 1.008 +338 opls_140 10 PTMA H22 338 0.0983 1.008 +339 opls_140 10 PTMA H23 339 0.0983 1.008 +340 opls_140 10 PTMA H24 340 0.1162 1.008 +341 opls_140 10 PTMA H25 341 0.1162 1.008 +342 opls_140 10 PTMA H26 342 0.0722 1.008 +343 opls_140 10 PTMA H27 343 0.0722 1.008 +344 opls_140 10 PTMA H28 344 0.0722 1.008 +345 opls_140 10 PTMA H29 345 0.0928 1.008 +346 opls_140 10 PTMA H30 346 0.0928 1.008 +347 opls_140 10 PTMA H31 347 0.0928 1.008 +348 opls_140 10 PTMA H32 348 0.067 1.008 +349 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-0.000 0.000 ; alpha-C-link + 3 1 5 6 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; alpha-C-link + 24 6 5 1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; alpha-C-link + 2 1 5 6 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; alpha-C-link + 22 6 5 1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; alpha-C-link + 43 11 5 1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; alpha-C-link + 42 11 5 1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; alpha-C-link + 3 1 5 11 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; alpha-C-link + 23 6 5 1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; alpha-C-link + 8 7 5 1 3 0.000 0.000 0.000 -0.000 -0.000 0.000 ; alpha-C-link + 9 7 5 1 3 -1.157 -3.471 0.000 4.628 -0.000 0.000 ; alpha-C-link +395 372 356 358 3 -4.960 6.286 1.310 -2.636 -0.000 0.000 ; beta-C-link +395 372 356 357 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 ; beta-C-link +395 372 356 333 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 ; beta-C-link +398 395 372 356 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; beta-C-link +397 395 372 356 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; beta-C-link +396 395 372 356 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; beta-C-link +396 395 372 394 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; beta-C-link +398 395 372 393 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; beta-C-link +396 395 372 393 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; beta-C-link +398 395 372 394 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; beta-C-link +397 395 372 394 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; beta-C-link +397 395 372 393 3 0.628 1.883 0.000 -2.510 -0.000 0.000 ; beta-C-link + diff --git a/polyply/tests/test_data/library_tests/oplsaaLigParGen/PTMA/polyply/command b/polyply/tests/test_data/library_tests/oplsaaLigParGen/PTMA/polyply/command new file mode 100644 index 00000000..eb57a619 --- /dev/null +++ b/polyply/tests/test_data/library_tests/oplsaaLigParGen/PTMA/polyply/command @@ -0,0 +1 @@ +polyply gen_params -lib oplsaaLigParGen -name PTMA -seq CH3a:1 PTMA:10 CH3b:1 -o PTMA.itp diff --git a/polyply/tests/test_lib_files.py b/polyply/tests/test_lib_files.py index 98d748eb..a74189e9 100644 --- a/polyply/tests/test_lib_files.py +++ b/polyply/tests/test_lib_files.py @@ -178,6 +178,7 @@ def _interaction_equal(interaction1, interaction2, inter_type): ['2016H66', 'PS'], ['gromos53A6', 'P3HT'], ['oplsaaLigParGen', 'PEO'], + ['oplsaaLigParGen', 'PTMA'], ['martini3', 'PDMS'], ['martini3', 'PROT'], ['martini3', 'PEO'], From 15b9e798d4a44d425cf5332ab0cd7419c298f371 Mon Sep 17 00:00:00 2001 From: ricalessandri Date: Mon, 21 Aug 2023 10:49:45 -0500 Subject: [PATCH 06/10] Add PTMA AA opls to LIBRARY.md --- LIBRARY.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/LIBRARY.md b/LIBRARY.md index 9501df49..db215154 100644 --- a/LIBRARY.md +++ b/LIBRARY.md @@ -21,8 +21,8 @@ |Polystyrene sulfonate |PSS | |[martini2](polyply/data/martini2/PSS.martini.2.itp) | | | | |[martini3](polyply/data/martini3/PSS.martini3.ff) | |Poly(para-phenylene ethynylene)|PPE | |[martini3](polyply/data/martini3/PPE.martini3.ff) | -|Poly(TEMPO methacrylate) |PTMA | |[martini3](polyply/data/martini3/PTMA.martini3.ff) | +|Poly(TEMPO methacrylate) |PTMA |[oplsaaLigParGen](polyply/data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff)]|[martini3](polyply/data/martini3/PTMA.martini3.ff) | |Dextran |DEX | |[martini3](polyply/data/martini3/dextran.martini3.ff) | |DNA nucleobases |Dx, Tx5, Dx3 w/ x=T,G,A,C|[parmbsc1](polyply/data/parmbsc1/dna_final.ff) |[martini2](polyply/data/martini2/DNA_M2.ff) | |Aminoacids |3 letter code | |[martini3](polyply/data/martini3/aminoacids.ff) | -|Polydimethylsiloxane |PDMS | |[martini3](polyply/data/martini3/PDMS.martini3.ff) +|Polydimethylsiloxane |PDMS | |[martini3](polyply/data/martini3/PDMS.martini3.ff) | From 120b1d6b0fac82edb17424ddab24ee537ca6f071 Mon Sep 17 00:00:00 2001 From: ricalessandri Date: Mon, 21 Aug 2023 11:02:59 -0500 Subject: [PATCH 07/10] Re-trigger the test --- polyply/data/oplsaaLigParGen/citations.bib | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/polyply/data/oplsaaLigParGen/citations.bib b/polyply/data/oplsaaLigParGen/citations.bib index 0bf51ad9..2b72b60b 100644 --- a/polyply/data/oplsaaLigParGen/citations.bib +++ b/polyply/data/oplsaaLigParGen/citations.bib @@ -50,10 +50,10 @@ @article{2023RAlessandri-Macromolecules title={Prediction of Electronic Properties of Radical-Containing Polymers at Coarse-Grained Resolutions}, author={Alessandri, Riccardo and de Pablo, Juan J}, journal={Macromolecules}, - doi={10.1021/acs.macromol.3c00141}, volume={56}, number={10}, pages={3574-3584}, + doi={10.1021/acs.macromol.3c00141}, year={2023} } From bbd2d9e64cf429942c1f4d89c97c074afcc1ca9f Mon Sep 17 00:00:00 2001 From: ricalessandri Date: Mon, 21 Aug 2023 11:30:52 -0500 Subject: [PATCH 08/10] trigger GitHub actions From 006e37ed44d2f8730e806cd66d5de8b71c4859f0 Mon Sep 17 00:00:00 2001 From: ricalessandri Date: Wed, 23 Aug 2023 06:59:21 -0500 Subject: [PATCH 09/10] Add warning if PTMA is not patched with CH3 groups --- polyply/data/oplsaaLigParGen/links_PTMA.ff | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/polyply/data/oplsaaLigParGen/links_PTMA.ff b/polyply/data/oplsaaLigParGen/links_PTMA.ff index 55cf36d7..cc50db02 100644 --- a/polyply/data/oplsaaLigParGen/links_PTMA.ff +++ b/polyply/data/oplsaaLigParGen/links_PTMA.ff @@ -160,3 +160,15 @@ resname "PTMA|CH3b" C01 +H4 1 {"comment":"beta-C-link", "group": "termini"} H38 +H4 1 {"comment":"beta-C-link", "group": "termini"} H39 +H4 1 {"comment":"beta-C-link", "group": "termini"} + +[ link ] +[ atoms ] +C01 {"resname": "PTMA"} +[ warning ] +You should patch PTMA with a CH3-terminal residues. Use -seq CH3a:1 PTMA:4 CH3b:1 + +[ link ] +[ atoms ] +C17 {"resname": "PTMA"} +[ warning ] +You should patch PTMA with a CH3-terminal residues. Use -seq CH3a:1 PTMA:4 CH3b:1 From fc5b6e720c0b1093a432fd362958cbabd59f5717 Mon Sep 17 00:00:00 2001 From: ricalessandri Date: Thu, 31 Aug 2023 21:51:21 -0500 Subject: [PATCH 10/10] Add [non-edges] to [warning] of links_PTMA.ff --- polyply/data/oplsaaLigParGen/links_PTMA.ff | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/polyply/data/oplsaaLigParGen/links_PTMA.ff b/polyply/data/oplsaaLigParGen/links_PTMA.ff index cc50db02..f6119001 100644 --- a/polyply/data/oplsaaLigParGen/links_PTMA.ff +++ b/polyply/data/oplsaaLigParGen/links_PTMA.ff @@ -165,10 +165,16 @@ resname "PTMA|CH3b" [ atoms ] C01 {"resname": "PTMA"} [ warning ] -You should patch PTMA with a CH3-terminal residues. Use -seq CH3a:1 PTMA:4 CH3b:1 +You should patch PTMA with a CH3a-terminal residue. Use -seq CH3a:1 PTMA:4 CH3b:1 +[ non-edges ] +C01 -C1 +C01 -C17 [ link ] [ atoms ] C17 {"resname": "PTMA"} [ warning ] -You should patch PTMA with a CH3-terminal residues. Use -seq CH3a:1 PTMA:4 CH3b:1 +You should patch PTMA with a CH3b-terminal residue. Use -seq CH3a:1 PTMA:4 CH3b:1 +[ non-edges ] +C17 +C1 +C17 +C01