Skip to content
View RagnarB83's full-sized avatar

Block or report RagnarB83

Block user

Prevent this user from interacting with your repositories and sending you notifications. Learn more about blocking users.

You must be logged in to block users.

Please don't include any personal information such as legal names or email addresses. Maximum 100 characters, markdown supported. This note will be visible to only you.
Report abuse

Contact GitHub support about this user’s behavior. Learn more about reporting abuse.

Report abuse

Popular repositories Loading

  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 61 13

  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 17 6

  3. QMprogram-tools QMprogram-tools Public

    Various scripts for quantum chemistry (mainly ORCA)

    Python 13

  4. ash-documentation ash-documentation Public

    Documentation for the Ash code

    6 2

  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