Codes principally developed and maintained by our research group:
ForceBalance : An open-source software package for force field parameter optimization, developed by Lee-Ping Wang with contributions from collaborators at Stanford, MIT and elsewhere.
geomeTRIC : An open-source software package for geometry optimization, developed by Lee-Ping Wang with contributions from collaborators at UC Berkeley, MolSSI (Virginia Tech) and elsewhere.
torsiondrive : An open-source software package for scanning dihedral angles with wavefront propagation, developed by Yudong Qiu and Lee-Ping Wang.
Codes maintained by other groups that we develop / are contributing to:
OpenMM : An open-source library for high performance molecular mechanics simulations, developed by the Pande lab at Stanford. Runs on CPUs or GPUs.
TeraChem : A commercial quantum chemistry program that runs on GPUs, developed by the Martinez lab at Stanford. Runs on GPUs.
MSMBuilder : An open-source software package written in Python for construction of statistical models for analysis of biomolecular dynamics, developed by the Pande lab at Stanford.
ECP-ACE : Automatic Code Engine for generating and optimizing quantum chemistry integral codes on GPUs with an example application to effective core potentials, developed by Chenchen Song at Stanford. (Coming soon)
MDTraj : An open-source Python package for rapid analysis and manipulation of molecular dynamics simulation trajectories, developed by Robert McGibbon at Stanford.
Data sets:
Speed and accuracy benchmark for AMOEBA force field in OpenMM
Data repository for TIP3P-FB and TIP4P-FB water model parameterization
Data repository for iAMOEBA water model parameterization and validation
Data repository for AMBER-FB15 protein force field parameterization