orlandoacevedo / GAMLLinks
Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
☆15Updated 4 years ago
Alternatives and similar repositories for GAML
Users that are interested in GAML are comparing it to the libraries listed below
Sorting:
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆39Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆34Updated 6 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated 3 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- Computational Chemistry