PyTopol Installation

Prerequisites

PyTopol requires Python 2.7.

Installation

Method 1 - using pip (python package installer)

$ pip uninstall pytopol    # if you have previous versions installed
$ pip install pytopol
$ psf2top.py -p psffile -c charmm_prm1 [charmm_prm2 ...] [-v]

Note that in this method psf2top.py will be installed in the bin directory of your Python distribution. Make sure this directory is in your path.

Method 2 - clone the git repo

$ git clone https://github.com/resal81/PyTopol.git
$ cd PyTopol
$ export PYTHONPATH=`pwd`:$PYTHONPATH
$ cd scripts
$ python psf2top.py -p psffile -c charmm_prm1 [charmm_prm2 ...] [-v]