openforcefield / cmiles
Generate canonical molecule identifiers for quantum chemistry database
☆23Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for cmiles
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated this week
- ☆13Updated 5 years ago
- Dihedral scanner with wavefront propagation☆31Updated 7 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- ☆41Updated 2 years ago
- Repository for Chemical Perception Sampling Tools☆19Updated 3 months ago
- Standalone charge assignment from Espaloma framework.☆38Updated 4 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- Create molecular hashes☆27Updated 5 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated this week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆29Updated last year
- Tautomer ratios in solution☆25Updated 3 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆19Updated 3 weeks ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆31Updated 4 years ago
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- Advanced toolkit for binding free energy calculations☆31Updated last month
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆23Updated 4 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 2 months ago
- This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and an…☆16Updated last year
- ☆19Updated 2 years ago
- ☆29Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆61Updated this week