Computational chemistry Archives

A python script to iteratively calculate center of mass from a gromacs .gro file

Iteratively calculate COM By SAJEEWA PEMASINGHE You can download the python file here.

Configuring GROMACS (patched with PLUMED) with GPU support in Linux

GROMACS + PLUMED + GPU + LINUX By SAJEEWA PEMASINGHE System description CPU - Intel(R) Core(TM) i7-7500 @2.70 GHz GPU chip - NVIDIA GeForce 930MX OS - Ubuntu 16.04 LTS…