Pinned Repositories
ash
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
ash-documentation
Documentation for the Ash code
chemshell-orca-interface
More flexible Chemshell-ORCA interface that allows use in Chemshell of of any electronic structure method available in ORCA
chemshell-QMMM-protein-setup
MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshell) and the ORCA code as QM code for Chemshell.)
jash-documentation
Jotunn.jl
Jotunn: a simple quantum chemistry program in Julia
molcrysqm-mm
Molecular crystal QM/MM method
n2v
n2v: Density-to-potential Inversion Suite
pyconda_package_testing
simple repo for testing
QMprogram-tools
Various scripts for quantum chemistry (mainly ORCA)
RagnarB83's Repositories
RagnarB83/ash
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
RagnarB83/chemshell-QMMM-protein-setup
MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshell) and the ORCA code as QM code for Chemshell.)
RagnarB83/QMprogram-tools
Various scripts for quantum chemistry (mainly ORCA)
RagnarB83/ash-documentation
Documentation for the Ash code
RagnarB83/Jotunn.jl
Jotunn: a simple quantum chemistry program in Julia
RagnarB83/chemshell-orca-interface
More flexible Chemshell-ORCA interface that allows use in Chemshell of of any electronic structure method available in ORCA
RagnarB83/molcrysqm-mm
Molecular crystal QM/MM method
RagnarB83/jash-documentation
RagnarB83/n2v
n2v: Density-to-potential Inversion Suite
RagnarB83/pyconda_package_testing
simple repo for testing
RagnarB83/RagnarB