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
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆26Updated 4 months ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 3 months ago
- Dihedral scanner with wavefront propagation☆33Updated 11 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 6 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 11 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- A fast solver for large scale MBAR/UWHAM equations☆38Updated 6 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆52Updated 10 months ago
- OpenFF NAGL☆16Updated this week
- Standalone charge assignment from Espaloma framework.☆39Updated 8 months ago
- Set up relative free energy calculations using a common scaffold☆22Updated 6 months ago
- pKa estimates for proteins using an ensemble approach☆27Updated 5 months ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆14Updated 6 years ago
- Solvation Structure and Thermodynamic Mapping☆39Updated 11 months ago
- Package for consistent reporting of relative free energy results☆37Updated 2 months ago
- Advanced toolkit for binding free energy calculations☆32Updated 2 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Updated 9 years ago
- User Guide for MDAnalysis☆24Updated this week
- ☆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
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago