gromacs / copernicusLinks
Copernicus
☆17Updated 8 years ago
Alternatives and similar repositories for copernicus
Users that are interested in copernicus are comparing it to the libraries listed below
Sorting:
- Dihedral scanner with wavefront propagation☆35Updated 6 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 4 years ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated last year
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- 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…☆55Updated last year
- Package for consistent reporting of relative free energy results☆40Updated 2 weeks ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 4 years ago
- OpenMM plugin to interface with PLUMED☆70Updated 3 weeks ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 5 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆63Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆79Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated this week
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- ☆25Updated 3 years ago
- User Guide for MDAnalysis☆29Updated this week
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- Physical validation of molecular simulations☆57Updated last month
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Updated 2 years ago
- A stripped-down set of just antechamber, sqm, and tleap.☆33Updated 4 years ago
- Advanced toolkit for binding free energy calculations☆33Updated 2 months ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Updated 10 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last week
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago