GitHub - pandegroup/tip3p-tip4p-fb: Files for running MD simulations with TIP3P-FB and TIP4P-FB water models.

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Files for running MD simulations with TIP3P-FB and TIP4P-FB water models.

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Name		Name	Last commit message	Last commit date
Latest commit History 4 Commits
AMBER/dat/leap		AMBER/dat/leap
Gromacs		Gromacs
OpenMM		OpenMM
LICENSE		LICENSE
README.txt		README.txt

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This repository contains files for running simulations using the
TIP3P-FB and TIP4P-FB water models in Gromacs, OpenMM and AMBER. 

For OpenMM we provide:
- PDB coordinates for 512-water box
- Force field XML file
- Run configuration file
- OpenMM-MD.py script for running simulation

For Gromacs we provide:
- Coordinate .gro file for 512-water box
- Topology .top file for 512-water box
- Parameter .itp file
- Run configuration file

For AMBER we provide:
- Force field .frcmod parameter file
- solvents.cmd for generating solvents .lib file in AMBER distribution
- fb4box.off and fb3box.off coordinates for use with tleap