chemalot / openmm-aniLinks
☆13Updated 6 years ago
Alternatives and similar repositories for openmm-ani
Users that are interested in openmm-ani are comparing it to the libraries listed below
Sorting:
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 6 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 4 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- ☆43Updated 3 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆26Updated 6 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- Set up relative free energy calculations using a common scaffold☆23Updated last month
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆29Updated 8 months ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- ☆28Updated 2 weeks ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated last month
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- OpenFF NAGL☆16Updated 2 weeks ago
- Partial Charge assignment for Molecular Dynamics☆20Updated 3 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
- ☆15Updated 8 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 9 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 2 months ago
- Advanced toolkit for binding free energy calculations☆32Updated 5 months ago