vuqv / cosmoLinks
COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM
☆13Updated 3 months ago
Alternatives and similar repositories for cosmo
Users that are interested in cosmo are comparing it to the libraries listed below
Sorting:
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆28Updated 2 months ago
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated 2 months ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆28Updated 3 weeks ago
- ☆39Updated last year
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 6 years ago
- Useful Collective Variables for OpenMM☆17Updated last year
- Standalone charge assignment from Espaloma framework.☆43Updated last month
- An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics☆16Updated 3 years ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆25Updated 2 months ago
- 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 last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆32Updated this week
- Software for the prediction of DEER and PRE data from conformational ensembles.☆12Updated 6 months ago
- Package for consistent reporting of relative free energy results☆40Updated last week
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆19Updated 5 years ago
- ☆58Updated 2 years ago
- Repository for MD methods and analysis from submitted or published work☆19Updated 2 years ago
- Build coarse-grained mapping for molecules from a web-GUI☆15Updated 4 years ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 11 months ago
- ☆26Updated 2 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- Force Fields☆66Updated 9 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- ☆22Updated 5 months ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 5 years ago
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆12Updated last year
- ☆31Updated 2 years ago