Repex mpi submission - Githubissues

rinikerlab / PyGromosTools

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

https://rinikerlab.github.io/PyGromosTools/

MIT License

16 stars 14 forks source link

Repex mpi submission #215

Closed candidechamp closed 2 years ago

candidechamp commented 2 years ago

Description

This pull request allows to submit calculations with the repex_mpi binary. (for "regular replica-exchange, or re-eds simulations).

The submission can be done by using exactly the same scripts as for normal MD simulations.

Note: this PR contains code that was also changed in #192 and should only be looked and after that previous code has been merged into release3.

note2: Still needs to be tested with a RE-EDS simulation which I will do and update here any necessary changes.

candidechamp commented 2 years ago

This needs to be reimplemented from a fresh branch so I will start a new pull request from release3.