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Issues: peteboyd/lammps_interface

New maintainer wanted!
#61 opened Mar 17, 2023 by ltalirz
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19 Open 32 Closed
19 Open 32 Closed
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Issues list

Unable to generate Lammps file when I use --molecule-ff EPM2_CO2
#74 opened Oct 11, 2024 by draptis21
Jupyter notebook issue
#73 opened Sep 26, 2024 by gianmarco-terrones
Carbon number [#] type cannot be detected!
#72 opened Sep 23, 2024 by draptis21
Change in the potential function
#71 opened May 12, 2024 by Rogalik616
0 neighbors found for Zr atoms in UiO-66 structure
#70 opened Feb 23, 2024 by josephGZC
Invalid atom ID in the dihedral section of the datafile
#69 opened Jan 31, 2024 by akash-ball
5
update readthedocs config
#67 opened Jun 17, 2023 by ltalirz
Sulfur atom typing incomplete for sp3 hybridization
#63 opened Apr 11, 2023 by kbsezginel
New maintainer wanted!
#61 opened Mar 17, 2023 by ltalirz
7
error running test
#59 opened Dec 28, 2022 by alberto-fraccarollo
2
undesired bonds when using --replication for frameworks with molecules
#58 opened Dec 14, 2022 by jianmingm
Unit cell being expanded when not needed?
#57 opened Sep 30, 2022 by greigcs
Error in generating raspa input from polymer cif file
#56 opened Dec 8, 2021 by sbkk000
Extending FF verbosity to allow easier manual post-modification of lmp.data file ?
#55 opened Dec 6, 2021 by zoolflix
recursion limit
#54 opened Sep 2, 2021 by setten
1
LAMMPS implementation of angle_style cosine/periodic contains undocumented factor 2
#47 opened Mar 20, 2021 by acroy
1
19
Unable to generate lammps file for UiO-66 with BTW_FF, Dubbeldam and Dreiding
#13 opened Mar 14, 2019 by ml4132
@peteboyd
3
Improve CIF parser to accept symmetric MOFs.
#5 opened Sep 26, 2017 by kbsezginel
7
Code breaks with mislabeled '_atom_site_description' tag in cif file
#1 opened Apr 6, 2016 by peteboyd
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