moldyn / MoSAIC
Correlation-based feature selection of Molecular Dynamics simulations
☆29Updated 5 months ago
Alternatives and similar repositories for MoSAIC:
Users that are interested in MoSAIC are comparing it to the libraries listed below
- Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.☆14Updated last month
- The OpenMM Cookbook and Tutorials☆43Updated last year
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆28Updated last month
- A comprehensive toolkit for predicting free energies☆52Updated 3 months ago
- MDAnalysis tool to calculate membrane curvature.☆32Updated 8 months ago
- ☆29Updated last year
- Package for consistent reporting of relative free energy results☆39Updated last week
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆33Updated 3 weeks ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆37Updated 3 weeks ago
- ☆34Updated 7 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆15Updated last year
- ☆15Updated 3 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆42Updated this week
- MDANCE is a flexible n-ary clustering package for all applications.☆54Updated last week
- ☆12Updated 3 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆66Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 9 months ago
- Mordred port in cpp☆48Updated 2 months ago
- A python module to plot secondary structure schemes☆25Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- ☆64Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆28Updated this week
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆27Updated last year
- Statistical models for biomolecular dynamics☆38Updated 6 months ago
- Simple, lightweight package for genetic algorithms on molecules☆54Updated 5 months ago
- ☆49Updated this week
- 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 9 months ago