vuqv / cosmoLinks
COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM
☆14Updated 4 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
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆30Updated last month
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 3 years ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆25Updated 3 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated 3 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
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆24Updated 6 years ago
- Repository for MD methods and analysis from submitted or published work☆19Updated 2 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆15Updated last week
- ☆29Updated 2 years ago
- An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics☆17Updated 3 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆19Updated 5 years ago
- Build coarse-grained mapping for molecules from a web-GUI☆15Updated 4 years ago
- ☆40Updated last year
- Useful Collective Variables for OpenMM☆17Updated last year
- Package for consistent reporting of relative free energy results☆40Updated 2 weeks ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆32Updated 2 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Standalone charge assignment from Espaloma framework.☆46Updated 2 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated 2 years ago
- ☆17Updated 4 months ago
- ☆12Updated last year
- TS2CG version 2☆26Updated 2 weeks ago
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆12Updated last year
- ☆80Updated 2 months ago
- Main repository for METAGUI3☆20Updated 4 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated last year
- ☆59Updated 3 weeks ago