mrshirts/cg_openmm

Tools to build coarse grained models and perform simulations with OpenMM

This repository contains tools to perform coarse grained simulations in OpenMM. The repository also enables the use of OpenMM utilities such as Yank.

To use this repository install it using standard Python conventions:

python setup.py install

Dependencies:

simtk.unit simtk.openmm

Getting started:

Test your installation by opening a new Python session and typing the following:

import cg_openmm

or

from cg_openmm import *

If this test does not work, please check to make sure that the cg_openmm path is included in the $PYTHONPATH system variable. This is the most common place for the package installation to fail.

For full documentation please refer to 'manual.pdf'.