/tREMD-GROMACS

Script to run Replica Exchange Molecular Dynamics simulation in GROMACS

Primary LanguagePythonMIT LicenseMIT

tREMD-GROMACS

Script to run Replica Exchange Molecular Dynamics simulation in GROMACS

You can change your temperatures by editing the temps list in tREMD.py

The time for which the simulations are supposed to run can be set by editing the .mdp files.