Documentation at https://qiskit-community.github.io/qiskit-nature-pyscf/

Qiskit Nature is an open-source, quantum computing, framework for solving quantum mechanical natural science problems.

Perl scripts to help out with material studio and CASTEP

Program used to read Gaussian cube file.

propane united atom with oplsaa_moltemplate.py fix

some tools for QE

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

Gromacs Implementation of OPLS-AAM Force field

Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BO…

Misc tools for LAMMPS

A data set of 20 million calculated off-equilibrium conformations for organic molecules