MolDB - workflow/database for molecular calculation


The database allows to store and process the data, with a big number of parameters and several methods which depend on each other.

Requirements:
- python
- bash

Licence:

You can use, distibute/redistribute the code and parts of it freely, but please DO CITE THIS PAGE if you use my code in your project (publication).


Download:



Install:

- unpack
tar -xzf MolDB_2013_07_06.tar.gz

- setup:
cd MolDB_2013_07_06
. ./setupPaths


How to use:
Read the documentation, where the example 3DRISM calculations are described: