Molecular dynamics input scripts.
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Mar 9, 2023
Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for slit nanopores", https://doi.org/10.18419/darus-3180, DaRUS, V1
GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration with a given salt concentration can be generated using the Python script ConfigurationGenerator.py, and s...
Fixed Field Text Data - 321 B - MD5: ecd4332c63124c138329b9baf537a35f
Angle info SO4
Unknown - 319 B - MD5: 72e5c1347633df250f409482b5c4e2c3
GROMACS ff file
Fixed Field Text Data - 163 B - MD5: 4d20a756556b7e45629fff3ac09a16e8
Bond info SO4
Unknown - 1.1 MB - MD5: e4e3de1c2fb38e56db2ff1f9c7f64b88
GROMACS configuration file
Unknown - 1.2 MB - MD5: 513eff91bb107bd3a801bc7563e49f60
GROMACS configuration file
Python Source Code - 8.5 KB - MD5: 3edcdd9302e03f1b4a9370d4d93b0f6d
Python script
Python Source Code - 11.4 KB - MD5: 6880451cdde224387884e30df31bad13
Python script
application/vnd.shana.informed.formtemplate - 251 B - MD5: a134fec933818d743e5a22ce2eee9df1
GROMACS ff file
application/vnd.shana.informed.formtemplate - 671 B - MD5: abb3f1e3c169b5fa664abca51ef9718b
GROMACS ff file
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