gusarovs

qiskit-nature-pyscf

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

qiskit-nature

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

materials_studio_scripts

Perl scripts to help out with material studio and CASTEP

CAFQA

CAFQA

read-gaussian-cube

Program used to read Gaussian cube file.

oplsaa-moltemplate

propane united atom with oplsaa_moltemplate.py fix

qetools

some tools for QE

moltemplate

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

OPLS-AAM_for_Gromacs

Gromacs Implementation of OPLS-AAM Force field

OPLSAA-DB

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, BOSS and MCPRO.

lammps-tools

Misc tools for LAMMPS

ANI1_dataset

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