25 skills found
CCPBioSim / Qmmm WorkshopA repository containing the build steps for the ccpbiosim workshop on QM/MM
OpenBioSim / SireSire Molecular Simulations Framework
bioexcel / Gromacs 2022 Cp2k TutorialSample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
RagnarB83 / Chemshell QMMM Protein SetupMM 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.)
bioexcel / Cp2K Qmmm Tutorials For Biological SimulationsSeveral QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.
davidkastner / PyQMMMCollection of tools for running MD, QM, and QM/MM calculations
kratman / LICHEM QMMMSymbiotic computational chemistry; Public repository.
nyelidl / PaCS QPaCS-Q is a Python toolkit designed to assist with Parallel Cascade Selection simulations (PaCS) for studying protein structural transitions in MD and QM/MM MD level.
johnppederson / Pydft QmmmNo description available
shivupa / QMMM Study GroupQM/MM Study Group
melomcr / QMMM String EABF TutorialNAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms
gmx2qmmm / Gmx2qmmm PortableA python script to perform QM/MM calculation.
fhh2626 / NAMD Xtb QMMM InterfaceNAMD-xtb-QMMM-interface
insilichem / Garleek:arrow_right_hook: QM/MM interfacing in Python :leftwards_arrow_with_hook:
pmamonov / Pymol Cp2k QmmmPyMol script to generate/load part of the &QMMM section of CP2K input
bioexcel / Qmmm Benchmark SuiteNo description available
bioexcel / 2021 04 22 Qmmm Gromacs Cp2kRepository for April 2021 training course in QM/MM simulation with GROMACS+CP2K
bioexcel / CP2K Qmmm Input Preparation ScriptsA compilation of useful python scripts to create QM/MM CP2K inputfiles
yagikiyoshi / QMMMscriptsCollection of scripts for running QMMM in GENESIS
miqueleg / QMMESPComputing RESP charges of ligands in the local enviroment using QMMM
