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These are the added instructions to run the MoSDeF builds for GOMC a… #45

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merged 4 commits into from
Nov 22, 2020
Merged

These are the added instructions to run the MoSDeF builds for GOMC a… #45

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db87555
These are the added instructions to run the MoSDeF builds for GOMC a…
bc118 Nov 7, 2020
1a01f8d
added the charmm file writer to the utils folder and combined all its…
bc118 Nov 11, 2020
24ad696
added the import sys to all the build files. replaced water.energy_m…
bc118 Nov 12, 2020
0bc30f9
fixed typo for graphene in mosdef_slitpore/simulations/nvt-pore/1x1x1…
bc118 Nov 12, 2020
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2,485 changes: 2,485 additions & 0 deletions mosdef_slitpore/utils/charmm_writer.py
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29,040 changes: 0 additions & 29,040 deletions simulations/NVT/3x3x1.0nm_3-layer/gomc/Output_data_BOX_0.pdb
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2,826 changes: 0 additions & 2,826 deletions simulations/NVT/3x3x1.0nm_3-layer/gomc/Output_data_merged.psf
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21 changes: 0 additions & 21 deletions simulations/NVT/3x3x1.0nm_3-layer/gomc/wp_NVT_10A.sh
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11 changes: 0 additions & 11 deletions simulations/NVT/3x3x1.6nm_3-layer/gomc/Blk_Output_data_BOX_0.dat
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3,608 changes: 0 additions & 3,608 deletions simulations/NVT/3x3x1.6nm_3-layer/gomc/Output_data_merged.psf
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21 changes: 0 additions & 21 deletions simulations/NVT/3x3x1.6nm_3-layer/gomc/wp_NVT_16A.sh
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11 changes: 0 additions & 11 deletions simulations/NVT/3x3x2.0nm_3-layer/gomc/Blk_Output_data_BOX_0.dat
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104 changes: 0 additions & 104 deletions simulations/NVT/3x3x2.0nm_3-layer/gomc/NVT_build/build_NVT_pore_3x3x2.0nm_3-layer.py
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