mobiochem / MoBioToolsLinks
A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories.
☆30Updated last year
Alternatives and similar repositories for MoBioTools
Users that are interested in MoBioTools are comparing it to the libraries listed below
Sorting:
- ☆65Updated 5 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 6 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…☆24Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 7 months ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32Updated last year
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Analysis of non-covalent interactions in MD trajectories☆65Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- A collections of scripts for working molecular dynamics simulations☆45Updated 5 months ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 4 months ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆39Updated 2 years ago
- The pDynamo molecular modeling and simulation program☆43Updated last month
- ☆31Updated 2 years ago
- ☆41Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆58Updated this week
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 3 years ago
- ☆28Updated 8 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆31Updated 3 years ago
- Solvation Structure and Thermodynamic Mapping☆41Updated 3 weeks ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 6 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago