mobiochem / MoBioToolsLinks
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
Sorting:
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆23Updated last year
- ☆65Updated 3 weeks ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆28Updated last year
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- A collections of scripts for working molecular dynamics simulations☆44Updated 3 weeks ago
- Analysis of non-covalent interactions in MD trajectories☆60Updated 7 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 2 months ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- ☆38Updated 11 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆46Updated last week
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 10 months ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated 3 weeks ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- Package for consistent reporting of relative free energy results☆39Updated 2 months ago
- This package contains tools for setting up hybrid-topology FE calculations☆29Updated last month
- ☆29Updated last year
- The pDynamo molecular modeling and simulation program☆38Updated 2 months ago
- ☆22Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- Set up relative free energy calculations using a common scaffold☆24Updated this week
- ☆28Updated 3 months ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago