chemalot / openmm-ani
☆13Updated 5 years ago
Alternatives and similar repositories for openmm-ani:
Users that are interested in openmm-ani are comparing it to the libraries listed below
- ☆15Updated 8 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆31Updated 5 years ago
- Standalone charge assignment from Espaloma framework.☆39Updated 8 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- ☆26Updated this week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated 3 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated last year
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 6 months ago
- ☆43Updated 3 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Set up relative free energy calculations using a common scaffold☆22Updated 7 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆23Updated 3 months 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…☆52Updated 10 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
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated 2 months ago
- Calculation of water/solvent partition coefficients with Gromacs.☆26Updated 5 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Advanced toolkit for binding free energy calculations☆32Updated 2 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- Package for consistent reporting of relative free energy results☆38Updated 2 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 5 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- OpenFF NAGL☆16Updated last week
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆16Updated last week
- Using neural networks for enhanced sampling in computational biophysics☆16Updated 7 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 7 months ago
- Dihedral scanner with wavefront propagation☆33Updated 11 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago