gromacs / copernicus
Copernicus
☆17Updated 7 years ago
Related projects ⓘ
Alternatives and complementary repositories for copernicus
- Fast PBC wrapping and unwrapping for VMD☆23Updated 2 weeks ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- Dihedral scanner with wavefront propagation☆31Updated 7 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 2 months ago
- Calculation of water/solvent partition coefficients with Gromacs.☆25Updated last month
- Advanced toolkit for binding free energy calculations☆31Updated last month
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆23Updated 4 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated last week
- Enhanced sampling methods for molecular dynamics simulations☆36Updated last year
- A fast solver for large scale MBAR/UWHAM equations☆37Updated 2 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- A stripped-down set of just antechamber, sqm, and tleap.☆31Updated 3 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆19Updated 6 years ago
- Physical validation of molecular simulations☆55Updated last week
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Updated 9 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆30Updated last year
- ☆26Updated last month
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆19Updated 3 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆29Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆55Updated 9 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- ☆13Updated 5 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆33Updated 2 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year