Fafoom is a tool for sampling the conformational space of organic molecules. Fafoom is intended to work with FHI-aims (Fritz Haber Institute ab initio molecular simulations package).
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functionality of the tool:
- Python 2.7
- Numpy
- RDKit (used version: Release_2014_09_2)
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first-principles methods:
- (recommended) FHI-aims (Fritz Haber Institute ab initio molecular simulations package)
- (alternative) NWChem (NWChem: Open Source High-Performance Computational Chemistry)
git clone https://github.com/adrianasupady/fafoom
import fafoom
Three examples are provided with the source code in the examples folder:
- genetic algorithm based search utilizing first-principles (FHI-aims required)
- genetic algorithm based search utilizing force fields (force fields accessed from RDKit)
- genetic algorithm based search utilizing first-principles via NWChem (NWChem required)
Get familiar with the provided manual to learn more about the tool and the parameters.
Fafoom is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
Fafoom is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.
You should have received a copy of the GNU Lesser General Public License along with fafoom. If not, see http://www.gnu.org/licenses/.
Copyright 2015 Adriana Supady