ragnarb83 Goto Github PK
Type: User
Company: LCBM, CEA
Bio: Ragnar Bjornsson Computational chemist
Twitter: RagnarBj
Location: Grenoble
ragnarb83's Projects
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)
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