Downloadable Software and Materials

RAPTOR

RAPTOR^® is an Open-Source software package for molecular dynamics simulations of chemical reactions in condensed phase. It is developed by the research group of Prof. Gregory A. Voth at Department of Chemistry, The University of Chicago. RAPTOR^® stands for Rapid Approach for Proton Transport and Other Reactions.

OpenMSCG

The multiscale coarse-graining (MSCG) methodology provides a systematic, bottom-up way to calculate effective CG interactions based on rigorous statistical mechanics. It seeks to approximate the many-body potential of mean force by variationally minimizing the difference between CG forces and the mapped fine-grained reference forces (a.k.a, “force matching”). This method is related to liquid state theory and the Yvon-Born-Green equation. The code implementing the MSCG methodology is available for download as a Python package.