mobiochem / MoBioTools
A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories.
☆29Updated last year
Alternatives and similar repositories for MoBioTools:
Users that are interested in MoBioTools are comparing it to the libraries listed below
- ☆35Updated 8 months ago
- ☆64Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆27Updated 11 months ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆22Updated 10 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆32Updated last year
- A collections of scripts for working molecular dynamics simulations☆43Updated 11 months ago
- Advanced toolkit for binding free energy calculations☆32Updated 4 months ago
- Yasara plugins for Gromacs users☆27Updated last year
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Package for consistent reporting of relative free energy results☆39Updated last week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆31Updated last week
- The pDynamo molecular modeling and simulation program☆36Updated this week
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- ☆26Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 9 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆67Updated this week
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago
- ☆22Updated 6 months ago
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆16Updated 10 months ago
- Analysis of non-covalent interactions in MD trajectories☆56Updated 4 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year