ananvodo/Potential-of-Mean-Force

This is a program a plug-and-play program to create all files needed to calculate Potential of Mean Force in Gromacs (any gromacs version)

Potential-of-Mean-Force

@Author: Andres Vodopivec

@Date: 2019-05-01

This is a program a plug-and-play program to create all files needed to calculate Potential of Mean Force in Gromacs (any gromacs version)

Open the file DriverProjectPmfMaker.py for more information of how the program works.

The only difference between DriverProjectPmfMaker.py and DriverProjectPmfMaker_multiprocessing.py is that the later uses multiprocession to run in multiple cores.

Use the one that fits your computational resources best.

Please feel free to use this program. If you find anything useful in this program or decide to use it for your research, please fork it, click on the star, and add it in your references or citations.