gromacs / copernicus
Copernicus
☆17Updated 7 years ago
Alternatives and similar repositories for copernicus
Users that are interested in copernicus are comparing it to the libraries listed below
Sorting:
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Dihedral scanner with wavefront propagation☆33Updated last week
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 5 months ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 8 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- OpenFF NAGL☆16Updated 3 weeks ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 8 months ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- ☆27Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆13Updated 6 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- Advanced toolkit for binding free energy calculations☆32Updated 4 months ago
- Calculation of water/solvent partition coefficients with Gromacs.☆26Updated 6 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆12Updated 2 weeks ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆58Updated last year
- ☆25Updated 3 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 5 months ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated this week
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- User Guide for MDAnalysis☆25Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated last week
- Set up relative free energy calculations using a common scaffold☆22Updated 3 weeks ago
- The MDAnalysis Toolkits Registry☆17Updated last week