Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
conda-forge.org "openmm" keyword
perses 0.10.1
Experiments with expanded ensemble simulation to explore chemical and mutational space9 versions - Latest release: almost 2 years ago - 3 dependent repositories - 126 stars on GitHub
openmmtools 0.21.5
openmmtools is a Python library layer that sits on top of OpenMM to provide access to a variety o...10 versions - Latest release: almost 2 years ago - 9 dependent packages - 15 dependent repositories - 166 stars on GitHub
yank 0.25.2
YANK is a testbed for experimenting with algorithms for the efficient computation of small molecu...1 version - Latest release: over 3 years ago - 2 dependent packages - 1 dependent repositories - 149 stars on GitHub
pytim 0.9.0
Pytim provides a set of tools for interfacial analysis in molecular simulations. Most major confi...10 versions - Latest release: about 2 years ago - 62 stars on GitHub
ommprotocol 0.1.13
A command line application to launch molecular dynamics simulations with OpenMM1 version - Latest release: about 2 years ago - 32 stars on GitHub
openmm-dlext 0.2.1
The plugin is intended to provide a OpenMM::Force derived class that does no direct computation, ...1 version - Latest release: almost 2 years ago - 1 stars on GitHub
openff-evaluator 0.4.0
A physical property evaluation toolkit from the Open Forcefield Consortium.10 versions - Latest release: over 1 year ago - 2 dependent repositories - 36 stars on GitHub
openff-evaluator-base 0.4.0
A physical property evaluation toolkit from the Open Forcefield Consortium.6 versions - Latest release: over 1 year ago - 1 dependent package - 30 stars on GitHub
seekr2_openmm_plugin 0.1.4
Fast and versatile multiscale milestoning to compute molecular thermodynamics and kinetics.3 versions - Latest release: about 2 years ago - 22 stars on GitHub
openff-toolkit-base 0.11.4
The Open Force Field Toolkit, built by the Open Force Field Initiative, is a Python toolkit for t...15 versions - Latest release: over 1 year ago - 13 dependent packages - 2 dependent repositories - 232 stars on GitHub
openff-toolkit-examples 0.11.4
The Open Force Field Toolkit, built by the Open Force Field Initiative, is a Python toolkit for t...12 versions - Latest release: over 1 year ago - 232 stars on GitHub
openff-toolkit 0.11.4
The Open Force Field Toolkit, built by the Open Force Field Initiative, is a Python toolkit for t...15 versions - Latest release: over 1 year ago - 8 dependent packages - 14 dependent repositories - 232 stars on GitHub
absolv-base 0.0.1
A framework that aims to offer a simple API for computing the change in free energy when transfer...1 version - Latest release: about 2 years ago - 7 stars on GitHub
absolv 0.0.1
A framework that aims to offer a simple API for computing the change in free energy when transfer...1 version - Latest release: over 2 years ago - 7 stars on GitHub
mpiplus v0.0.1
Mpiplus is a GPU-accelerated Python framework for exploring algorithms for alchemical free energy...1 version - Latest release: over 5 years ago - 2 dependent packages - 2 dependent repositories - 3 stars on GitHub
Related Keywords
molecular-dynamics
8
python
5
forcefield
5
amber
4
open-force-field-consortium
3
free-energy
3
smirnoff-force-field
3
alchemical
3
nsf-grant-che-1738979
3
molecular-mechanics
3
forcefield-parameterization
3
force-fields
3
chemical-environment-perception
3
force-field
2
openforcefield
2
validation
2
thermoml
2
physical-properties
2
alchemical-free-energy
2
molecular-simulations
2
hydration
2
non-equilibrium
2
openff
2
solvation
2
alchemical-free-energy-calculations
2
transfer
2
assessment
2
free-energy-perturbation
2
pysages
1
expanded-ensembles
1
conda
1
md-simulations
1
namd2
1
seekr2-openmm-plugin
1
mpi
1
openmmtools
1
yank
1
molecular-design
1
relative-free-energy
1
simulation
1
free-energy-calculations
1
integrators
1
markov-chain-monte-carlo
1
mcmc
1
replica-exchange
1
drug-discovery
1
molecular-dynamics-simulation
1
mskcc
1
charmm
1
data-analysis
1
gromacs
1
interfaces
1
interfacial-atoms
1
lammps
1
mdanalysis
1
mdtraj
1
namd
1
sasa
1
scientific-computing
1
simulations
1
willard-chandler
1
command-line
1
enhanced-sampling
1
miccom
1
openmm-plugin
1