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 months ago
- A collections of scripts for working molecular dynamics simulations☆44Updated 2 months ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 4 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- Analysis of non-covalent interactions in MD trajectories☆63Updated 9 months 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
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆30Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- ☆39Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- ☆31Updated last year
- Standalone charge assignment from Espaloma framework.☆41Updated 2 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆54Updated this week
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Enable cheminformatics and quantum chemistry☆76Updated last year
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 4 months ago
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- ☆31Updated 2 years ago
- Advanced toolkit for binding free energy calculations☆33Updated last month
- The pDynamo molecular modeling and simulation program☆40Updated 4 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 10 months ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Solvation Structure and Thermodynamic Mapping☆40Updated last year