Molecular dynamics input scripts for GROMACS, and data analysis scripts in Python.
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11 to 18 of 18 Results
nvt2.mdp
Oct 11, 2023 - Molecular simulation scripts for slit nanopores with tunable hydrophilicity
Unknown - 462 B - MD5: 420d0142b99cca08a96bd9383376d6f2
MDP GROMACS file
nvt3.mdp
Oct 11, 2023 - Molecular simulation scripts for slit nanopores with tunable hydrophilicity
Unknown - 448 B - MD5: 02f113c98a0512cf57d60093ee3021f8
MDP GROMACS file
prod.mdp
Oct 11, 2023 - Molecular simulation scripts for slit nanopores with tunable hydrophilicity
Unknown - 453 B - MD5: 1d10530236eeb14dde1f0843711f8185
MDP GROMACS file
README.md
Oct 11, 2023 - Molecular simulation scripts for slit nanopores with tunable hydrophilicity
Markdown Text - 488 B - MD5: e0108b5fd785d802d70ff82c08e50e60
README file with instructions
run_gmx.sh
Oct 11, 2023 - Molecular simulation scripts for slit nanopores with tunable hydrophilicity
Shell Script - 672 B - MD5: 20b32fd81ec197476b14212772b6b776
Bash script to run GROMACS simulations
tip4peps.txt
Oct 11, 2023 - Molecular simulation scripts for slit nanopores with tunable hydrophilicity
Plain Text - 466 B - MD5: 8e6791edba4cbfc27d255643a8cc2cf0
topology file for water
topol.top
Oct 11, 2023 - Molecular simulation scripts for slit nanopores with tunable hydrophilicity
Unknown - 104 B - MD5: 1cc570bb3ae7d48f62ff8282346a7abc
GROMACS FF file
utils.py
Oct 11, 2023 - Molecular simulation scripts for slit nanopores with tunable hydrophilicity
Python Source Code - 1.6 KB - MD5: 193b2089b0f201787187e4519eea6580
Python functions
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