CCPBioSim / MDAnalysis_ML_workshopLinks
☆15Updated 3 years ago
Alternatives and similar repositories for MDAnalysis_ML_workshop
Users that are interested in MDAnalysis_ML_workshop are comparing it to the libraries listed below
Sorting:
- fast functionalisation of molecules☆37Updated 3 years ago
- ☆12Updated last year
- User Guide for MDAnalysis☆27Updated last week
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- ☆17Updated 10 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆24Updated 9 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
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆19Updated 5 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 months ago
- An automated framework for generating optimized partial charges for molecules☆39Updated 3 weeks ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 9 months ago
- ☆30Updated last month
- Automated calculation of cavity in molecular cages☆21Updated 6 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and an…☆16Updated last year
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Interactive plotting of data annotated with molecule structures.☆12Updated last year
- MOPAC wrapper providing the PM6-ML correction☆18Updated 2 months 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 Python library for constructing polymer topologies and coordinates☆16Updated last month
- ☆24Updated 2 months ago
- Partial Charge assignment for Molecular Dynamics☆21Updated last month
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated last week
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆25Updated 5 years ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated last month