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Systematic force field optimization.
Geometry optimization code that includes the TRIC coordinate system
Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations
Forked from openbabel/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Forked from MobleyLab/FreeSolv
Experimental and calculated small molecule hydration free energies
Forked from pandegroup/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.