Description :
- This is a tool to generator gromacs input files using the SAFT-gamma Mie forcefield.
- The input files contain all information except the angle and torsion potentials, so add accordingly.
Requirements:
- Python
- GROMACS/4.5.5 (if you want to change this to 5.1 or later version let me know, we could collaborate!)
To run:
1. Edit the file input.sh
- quite self explanatory, if not talk to me
2. If molecule doesnt exist in db.csv or parameters are wrong, add the molecule to the db.
- make sure no first-third letter combination molecular names are repeated:
e.g. gromacs would fail if you want to simulate Carbon and Coronene and name molecules the same way
instead you could do Ca1rbon and Co2ronene
2. type "bash input.sh"
- output would be Simul-hr-min-second
mazfayaz/gromacsSaftGen
This is a tool to generate GROMACS input files using the SAFT-gamma Mie forcefield. The input files contain all information except the angle and torsion potentials, so add accordingly.
Python