openmm / openmm-cphLinks
Constant pH simulation with OpenMM
☆13Updated 5 months ago
Alternatives and similar repositories for openmm-cph
Users that are interested in openmm-cph are comparing it to the libraries listed below
Sorting:
- Tutorials and additional documentation for the WESTPA suite☆14Updated last year
- pKa estimates for proteins using an ensemble approach☆29Updated 2 months ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆14Updated 7 years ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆13Updated 3 weeks ago
- Tools for creating, analyzing and visualizing Conformation Space Networks☆16Updated 3 years ago
- A comprehensive toolkit for predicting free energies☆56Updated 8 months ago
- ☆11Updated 3 years ago
- Useful Collective Variables for OpenMM☆14Updated last year
- Partial Charge assignment for Molecular Dynamics☆21Updated last month
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 4 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆27Updated last week
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 4 years ago
- ☆71Updated 3 months ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated last month
- Software for the prediction of DEER and PRE data from conformational ensembles.☆12Updated 4 months ago
- ☆39Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated this week
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆19Updated 5 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆76Updated last week
- ☆12Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆29Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated 2 weeks ago
- STORMM: Structure and TOpology Replica Molecular Mechanics☆80Updated last week
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆29Updated last year
- A Python toolbox to work with molecular similarity☆42Updated last week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year