Ecosyste.ms: Repos

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Package Usage: pypi: openmmtools

View more package details: https://packages.ecosyste.ms/registries/pypi.org/packages/openmmtools

Dependent Repos 8

MDSYN2019/PythonMDScripts
Folder containing the analysis code in C++/Python in MARTINI or SDK
  • ==0.17.0 MD/MembraneLook/requirements.txt

Size: 127 MB - Last synced: about 1 year ago - Pushed: over 1 year ago

choderalab/assaytools
Modeling and Bayesian analysis of fluorescence and absorbance assays.
  • * devtools/travis-ci/requirements-conda-2.7.txt

Size: 58.2 MB - Last synced: about 1 month ago - Pushed: over 2 years ago

LarsHoldijk/SOCTransitionPaths
  • ==0.21.3 requirements.txt

Size: 1.7 MB - Last synced: 9 months ago - Pushed: over 1 year ago

choderalab/sams
Self-adjusted mixture sampling experiments
  • * setup.py

Size: 27.6 MB - Last synced: about 1 month ago - Pushed: over 2 years ago

dwhswenson/fabulous-paths
Tools to integrate OpenPathSampling and FABULOUS
  • * tests_require.txt

Size: 79.1 KB - Last synced: 19 days ago - Pushed: about 3 years ago

brycestx/perses
  • * setup.py

Size: 4.67 MB - Last synced: over 1 year ago

openforcefield/qca-dataset-submission-next-test
  • ==0.19.0 submissions/2019-07-02 VEHICLe optimization dataset/environment.yml
  • ==0.19.0 submissions/2019-07-05 OpenFF NCI250K Boron 1/environment.yml

Size: 121 MB - Last synced: 9 months ago - Pushed: about 2 years ago

msultan/openpathsampling Fork of openpathsampling/openpathsampling
An open source Python framework for transition interface and path sampling calculations.
  • * devtools/ci/requirements-conda-2.7.txt

Size: 124 MB - Last synced: about 1 year ago - Pushed: about 9 years ago

akapoor85/yank Fork of choderalab/yank
GPU-accelerated calculation of ligand binding affinities in implicit and explicit solvent using alchemical free energy methodologies
  • * setup.py

Size: 33.4 MB - Last synced: about 1 year ago - Pushed: almost 9 years ago

sonyahanson/yank Fork of choderalab/yank
GPU-accelerated calculation of ligand binding affinities in implicit and explicit solvent using alchemical free energy methodologies
  • * setup.py

Size: 33.5 MB - Last synced: 9 months ago - Pushed: over 8 years ago

Asagodi/openpathsampling Fork of openpathsampling/openpathsampling
An open source Python framework for transition interface and path sampling calculations.
  • * devtools/ci/requirements-conda-2.7.txt

Size: 156 MB - Last synced: 8 months ago - Pushed: over 8 years ago

choderalab/Ligandr
Ligandr code
  • * setup.py

Size: 61.5 KB - Last synced: about 1 month ago - Pushed: over 5 years ago

nickjbrowning/FreeEnergyDerivatives
Toolkit containing explicit classical free energy derivatives for computing solvation (hydration) energies of molecules. Provides a no-hassle script that computes the required integrals.
  • * requirements.txt

Size: 11.5 MB - Last synced: 9 months ago - Pushed: almost 2 years ago

awreed/sim_and_bf_toy
Simulate and beamform SAS images
  • =0.18.1=py37_0 requirements.txt

Size: 16.6 MB - Last synced: 12 months ago - Pushed: about 2 years ago

marscher/openpathsampling Fork of openpathsampling/openpathsampling
An open source Python framework for transition interface and path sampling calculations.
  • * devtools/ci/requirements-conda-2.7.txt

Size: 181 MB - Last synced: about 1 year ago - Pushed: over 8 years ago

maxentile/yank Fork of choderalab/yank
GPU-accelerated calculation of ligand binding affinities in implicit and explicit solvent using alchemical free energy methodologies
  • * setup.py

Size: 45.7 MB - Last synced: 9 months ago - Pushed: over 8 years ago

simomarsili/mmlite
  • * requirements.txt

Size: 132 KB - Last synced: about 1 year ago - Pushed: about 3 years ago

choderalab/SAMPL6_logP_ref_calc
Octanol-water logP predictions with YANK as reference calculations for SAMPL6 logP Challenge.
  • =0.18.1=py36_0 dry_octanol_GAFF_tip3p/dry_runs/t1/requirements.txt
  • =0.18.1=py36_0 dry_octanol_GAFF_tip3p/dry_runs/t2/requirements.txt
  • =0.18.1=py36_0 dry_octanol_GAFF_tip3p/dry_runs/t3/requirements.txt

Size: 119 MB - Last synced: about 1 month ago - Pushed: over 3 years ago

swails/conda-recipes Fork of omnia-md/conda-recipes
conda build recipes for the Omnia project
  • * openpathsampling/requirements.txt

Size: 930 KB - Last synced: 9 months ago - Pushed: over 7 years ago

MauriceKarrenbrock/mmlite Fork of simomarsili/mmlite
  • * requirements.txt

Size: 139 KB - Last synced: 10 months ago - Pushed: almost 3 years ago

mrauha/perses Fork of choderalab/perses
Experiments with expanded ensembles to explore chemical space
  • * setup.py

Size: 5.47 MB - Last synced: 29 days ago - Pushed: almost 6 years ago

Quantum-for-Life/fep
Repo for calculating the Gibbs free energy using the alchemical free energy perturbation (FEP) method
  • ==0.23.1 requirements.txt

Size: 91.8 KB - Last synced: 2 months ago - Pushed: 2 months ago

seonghyun26/pips
  • ==0.21.3 requirements.txt

Size: 8.62 MB - Last synced: about 21 hours ago - Pushed: about 22 hours ago

Wilson-ZHANG/DEFlow
  • =0.20.3=pyhd8ed1ab_0 requirements.txt

Size: 36.4 MB - Last synced: 8 days ago - Pushed: 8 days ago