Ecosyste.ms: Packages

An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.

pypi.org "molecular mechanics" keyword

peleffy 1.4.4

PELE Force Field Yielder
14 versions - Latest release: about 1 year ago - 3 dependent repositories - 107 downloads last month - 12 stars on GitHub - 1 maintainer

offpele 0.3.1

Open Force Field to PELE
4 versions - Latest release: over 3 years ago - 1 dependent repositories - 20 downloads last month - 12 stars on GitHub - 1 maintainer

alphafold2mmopt 0.1.1

optimize pdb structures using fine-tune training strategy in alphafold2
2 versions - Latest release: almost 3 years ago - 1 dependent repositories - 36 downloads last month - 1 maintainer

ensemble-md 0.9.0

A package for setting up, performing, and analyzing molecular dynamics ensembles using GROMACS
6 versions - Latest release: 2 months ago - 78 downloads last month - 10 stars on GitHub - 1 maintainer

Top 3.7% on pypi.org

Python implementation of the multistate Bennett acceptance ratio (MBAR) method
14 versions - Latest release: 3 months ago - 6 dependent packages - 28 dependent repositories - 5.28 thousand downloads last month - 217 stars on GitHub - 2 maintainers

Related Keywords

python 4 forcefield 3 potential energy 2 forcefield-parameterization 2 openforcefield 2 opls 2 pele 2 statistical-mechanics 1 Bayesian parameterization 1 bennett-acceptance-ratio 1 equilibrium 1 extended-bridge-sampling 1 free-energies 1 mbar 1 molecular-dynamics-simulations 1 multistate-bennett-acceptance-ratio 1 pymbar 1 research 1 single-molecule-pulling 1 thermodynamic-states 1 replica-exchange 1 protein-simulations 1 parallel-computing 1 molecular-dynamics 1 free-energy-calculations 1 expanded-ensembles 1 drug-design 1 advanced-sampling-methods 1 advanced sampling 1 free energy calculations 1 protein 1 force fields 1 computational biology 1