This python package aims to help people set up and analyze molecular dynamics simulations in aqueous-organic solvent mixtures. See D. Alvarez-Garcia et al. Journal of Medicinal Chemistry, 2014.

Project Samples

Solvent mixture Protein in solvent mixture Ligand and energy grid maps

Project Activity

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Categories

Simulation, Chemistry, Molecular Mechanics

License

GNU General Public License version 3.0 (GPLv3)

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Additional Project Details

Intended Audience

Science/Research

Programming Language

Python

Related Categories

Python Simulation Software, Python Chemistry Software, Python Molecular Mechanics Software

Registered

2013-07-16
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