openforcefield / smirnoff99FrosstLinks
A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
☆29Updated 10 months ago
Alternatives and similar repositories for smirnoff99Frosst
Users that are interested in smirnoff99Frosst are comparing it to the libraries listed below
Sorting:
- Dihedral scanner with wavefront propagation☆34Updated 2 months ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 weeks ago
- Advanced toolkit for binding free energy calculations☆32Updated 3 weeks ago
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated last week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 3 weeks ago
- Physical validation of molecular simulations☆56Updated this week
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 10 months ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆39Updated last year
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- Robust Equilibration Detection☆22Updated 2 months ago
- OpenMM plugin to interface with PLUMED☆67Updated 4 months ago
- An automated framework for generating optimized partial charges for molecules☆38Updated this week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- OpenFF NAGL☆16Updated 3 weeks ago
- ☆44Updated 3 years ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆14Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆71Updated 2 years ago
- Rigid Body Dynamics with OpenMM☆12Updated 7 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated this week
- Package for consistent reporting of relative free energy results☆39Updated 3 weeks ago
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated this week
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆11Updated 3 years ago