mkjensen/barriers — Issue #3: Integrate the GROMACS Bash scripts
Author: mkjensen
Created: 2011-11-23 14:54:37+00:00
State: open

Integrate the Bash scripts used for communicating with GROAMCS. Ideally, not Bash scripts should exist, and the user should provide a PDB file, a TOP file, and MDP files for energy evaluation and energy optimization.