MolDB

= 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: