gusarovs's starred repositories
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
read-gaussian-cube
Program used to read Gaussian cube file.
oplsaa-moltemplate
propane united atom with oplsaa_moltemplate.py fix
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
lammps-tools
Misc tools for LAMMPS
ANI1_dataset
A data set of 20 million calculated off-equilibrium conformations for organic molecules