goChem is a library for Computational Chemistry and Biochemistry written in the Go programming language.

Check out www.gochem.org for more information.

Design goals:

• Simplicity.
• Readability.
• Fast and light
• Concurrent when possible and necessary
• Easy to extend
• Useful for Computational Chemistry/Biochemistry at a classical and QM levels.

See the Wiki por goChem's current capabilities (https://github.com/rmera/gochem/wiki)

There is no publication on goChem yet. If you use goChem, or or any program based on goChem (such as goMD and goAnalize) before such a publication is available, we ask you to support goChem by citing the library in your publication as:

Domínguez, C., Jiménez, V, Savasci, G., Araya-Osorio, R., Pesonen, J., Mera-Adasme,  "goChem: A library for computational chemistry". https://www.gochem.org

Currently, gochem is licensed under LGPL2.1. This might change towards BSD in the future. Meanwhile, if you want to use some of this for a BSD-licensed project, contact the developer.

goChem uses gonum (https://www.gonum.org) for matrix operations. The user can choose to have gonum backed by a pure-go (and some assembly) implementation of BLAS (which allows not having runtime dependencies) or by the somewhat more efficient cBLAS.

Reading xtc files requires the xdrfile library from Gromacs (www.gromacs.org)

All dependencies of goChem are open source.

LICENSE

Copyright 2012 Raul Mera rmeraaatacademicosdotutadotcl

This program, including its documentation, 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 2.1 of the License, or (at your option) any later version.

This program and its documentation 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 General Public License for more details.

You should have received a copy of the GNU Lesser General Public License along with this program. If not, see http://www.gnu.org/licenses/.

The mascot is a modification by Sebastian Franchini of the Go language mascot by Renee French.