openforcefield / smirnoff99Frosst
A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
☆28Updated 6 months ago
Alternatives and similar repositories for smirnoff99Frosst:
Users that are interested in smirnoff99Frosst are comparing it to the libraries listed below
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- A fast solver for large scale MBAR/UWHAM equations☆38Updated 6 months ago
- Advanced toolkit for binding free energy calculations☆32Updated 2 months ago
- Set up relative free energy calculations using a common scaffold☆22Updated 6 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆31Updated 5 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆68Updated last month
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 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
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- Physical validation of molecular simulations☆56Updated 2 months ago
- ☆26Updated last week
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- Dihedral scanner with wavefront propagation☆33Updated 11 months ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- A stripped-down set of just antechamber, sqm, and tleap.☆30Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated last week
- Package for consistent reporting of relative free energy results☆37Updated 2 months ago
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆11Updated 3 years ago
- OpenFF NAGL☆16Updated last week
- ☆43Updated 3 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- 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
- Fast PBC wrapping and unwrapping for VMD☆23Updated 3 months ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆20Updated 3 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated last year
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- ☆13Updated 5 years ago
- Python code for generating Boresch restraints from MD simulations☆19Updated 2 years ago