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Popular repositories

  1. ash ash Public

    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.

    Python 53 12

  2. chemshell-QMMM-protein-setup chemshell-QMMM-protein-setup Public

    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.)

    Tcl 16 6

  3. QMprogram-tools QMprogram-tools Public

    Various scripts for quantum chemistry (mainly ORCA)

    Python 12

  4. ash-documentation ash-documentation Public

    Documentation for the Ash code

    6 1

  5. Jotunn.jl Jotunn.jl Public

    Jotunn: a simple quantum chemistry program in Julia

    Julia 4

  6. molcrysqm-mm molcrysqm-mm Public

    Molecular crystal QM/MM method

    1