openforcefield / smirnoff99FrosstLinks
A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
☆30Updated last year
Alternatives and similar repositories for smirnoff99Frosst
Users that are interested in smirnoff99Frosst are comparing it to the libraries listed below
Sorting:
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 3 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆76Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- Dihedral scanner with wavefront propagation☆34Updated 4 months ago
- Advanced toolkit for binding free energy calculations☆33Updated last week
- Set up relative free energy calculations using a common scaffold☆24Updated 3 weeks 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…☆53Updated last year
- A fast solver for large scale MBAR/UWHAM equations☆39Updated last year
- ☆44Updated 3 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated last week
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- Robust Equilibration Detection☆24Updated 4 months ago
- OpenMM plugin to interface with PLUMED☆68Updated 6 months ago
- OpenFF NAGL☆17Updated last week
- ☆30Updated last month
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- ☆39Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated last week
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated last year
- An automated framework for generating optimized partial charges for molecules☆39Updated 2 weeks ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year