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:
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 3 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆24Updated 9 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 9 months ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- ☆44Updated 3 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated last month
- AIMNet-NSE model☆45Updated last year
- An automated framework for generating optimized partial charges for molecules☆39Updated 3 weeks ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- ☆30Updated last month
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 11 months ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Package for consistent reporting of relative free energy results☆39Updated 3 weeks ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated last month
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆25Updated 5 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆53Updated 3 months ago
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated 2 weeks ago
- Advanced toolkit for binding free energy calculations☆33Updated 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
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 3 months ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 8 months ago
- ☆21Updated 4 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago