PyPI project
adaptivepele
8 indexed releases ยท newest sdist 1.7.4 with 113 indexed members
Files in 1.7.4 AdaptivePELE-1.7.4.tar.gz
- AdaptivePELE-1.7.4/AdaptivePELE/__init__.py
- AdaptivePELE-1.7.4/AdaptivePELE/adaptiveSampling.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/__init__.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/addRejectedSteps.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/analyse.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/analyseClustering.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/analysis_utils.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/autoCorrelation.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/backtrackAdaptiveTrajectory.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/bestStructs.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/calculateDistances.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/calculateSASAvalues.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/cluster.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/clusterAdaptiveRun.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/clusters_lagtime_grid.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/compareClustering.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/convertTrajectory.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/correctRMSD.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/count_clusters.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/crossValidationClustering.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/dehidratate_and_align.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/extract_ligand_traj.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/filter_by_radius.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/findfirstbindingevent.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/foldersFirstBindingEvent.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/generateBox.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/histCM.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/identifyClusterSnapshot.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/interactivePlot.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/makePNGs.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/makeRMSDClustering.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/networkCM.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/numberOfClusters.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/pathwayRMSD.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/plot3DNetwork.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/plotAdaptive.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/plotRMSF.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/plotSpawningClusters.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/reportSimulation.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/selectOnPlot.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/simple_postprocessing.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/simulationToCsv.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/splitTrajectory.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/standarize_MD_energies.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/trajectory_processing.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/unbinding.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/writeClusteringStructures.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/writeNetworkFiles.py
- AdaptivePELE-1.7.4/AdaptivePELE/analysis/writeTrajToSnapshot.py
- AdaptivePELE-1.7.4/AdaptivePELE/atomset/__init__.py
- AdaptivePELE-1.7.4/AdaptivePELE/atomset/setup.py
- AdaptivePELE-1.7.4/AdaptivePELE/automateRoundsAdaptive.py
- AdaptivePELE-1.7.4/AdaptivePELE/clustering/__init__.py
- AdaptivePELE-1.7.4/AdaptivePELE/clustering/clustering.py
- AdaptivePELE-1.7.4/AdaptivePELE/clustering/clusteringTypes.py
- AdaptivePELE-1.7.4/AdaptivePELE/clustering/thresholdcalculator.py
- AdaptivePELE-1.7.4/AdaptivePELE/clustering/thresholdcalculatortypes.py
- AdaptivePELE-1.7.4/AdaptivePELE/constants/__init__.py
- AdaptivePELE-1.7.4/AdaptivePELE/constants/blockNames.py
- AdaptivePELE-1.7.4/AdaptivePELE/constants/buildEnvironments.py
- AdaptivePELE-1.7.4/AdaptivePELE/constants/constants.py
- AdaptivePELE-1.7.4/AdaptivePELE/constants/symmetries.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/__init__.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/calculateAdaptiveDGiterations.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/calculateDGiterations.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/checkDetailedBalance.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/cluster.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/computeDGGrid.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/computeDeltaG.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/estimate.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/estimateDG.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/estimateDGAdaptive.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/extendTrajectories.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/extractCoords.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/getRepresentativeStructures.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/ownBuildMSM.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/prepareMSMFolders.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/runMarkovChainModel.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/utilitiesFreeEnergies.py
- AdaptivePELE-1.7.4/AdaptivePELE/freeEnergies/writeExtractedCoordsAsPDB.py
- AdaptivePELE-1.7.4/AdaptivePELE/makeRelease.py
- AdaptivePELE-1.7.4/AdaptivePELE/runAllTests.py
- AdaptivePELE-1.7.4/AdaptivePELE/simulation/__init__.py
- AdaptivePELE-1.7.4/AdaptivePELE/simulation/openmm_simulations.py
- AdaptivePELE-1.7.4/AdaptivePELE/simulation/simulationTypes.py
- AdaptivePELE-1.7.4/AdaptivePELE/simulation/simulationrunner.py
- AdaptivePELE-1.7.4/AdaptivePELE/spawning/__init__.py
- AdaptivePELE-1.7.4/AdaptivePELE/spawning/densitycalculator.py
- AdaptivePELE-1.7.4/AdaptivePELE/spawning/densitycalculatortypes.py
- AdaptivePELE-1.7.4/AdaptivePELE/spawning/spawning.py
- AdaptivePELE-1.7.4/AdaptivePELE/spawning/spawningTypes.py
- AdaptivePELE-1.7.4/AdaptivePELE/tests/__init__.py
- AdaptivePELE-1.7.4/AdaptivePELE/tests/testAdaptiveSampling.py
- AdaptivePELE-1.7.4/AdaptivePELE/tests/testAtomset.py
- AdaptivePELE-1.7.4/AdaptivePELE/tests/testClustering.py
- AdaptivePELE-1.7.4/AdaptivePELE/tests/testDensityCalculator.py
- AdaptivePELE-1.7.4/AdaptivePELE/tests/testMD.py
- AdaptivePELE-1.7.4/AdaptivePELE/tests/testMD_CUDA.py
- AdaptivePELE-1.7.4/AdaptivePELE/tests/testReporter.py
- AdaptivePELE-1.7.4/AdaptivePELE/tests/testSimulationRunner.py
- AdaptivePELE-1.7.4/AdaptivePELE/tests/testSpawning.py
- AdaptivePELE-1.7.4/AdaptivePELE/tests/testThresholdcalculator.py
- AdaptivePELE-1.7.4/AdaptivePELE/utilities/PDBLoader.py
- AdaptivePELE-1.7.4/AdaptivePELE/utilities/__init__.py
- AdaptivePELE-1.7.4/AdaptivePELE/utilities/clusteringUtilities.py
- AdaptivePELE-1.7.4/AdaptivePELE/utilities/conda_deployment.py
- AdaptivePELE-1.7.4/AdaptivePELE/utilities/generate_topology_object.py
- AdaptivePELE-1.7.4/AdaptivePELE/utilities/synchronization.py
- AdaptivePELE-1.7.4/AdaptivePELE/utilities/utilities.py
- AdaptivePELE-1.7.4/AdaptivePELE/validator/__init__.py
- AdaptivePELE-1.7.4/AdaptivePELE/validator/controlFileValidator.py
- AdaptivePELE-1.7.4/AdaptivePELE/validator/validatorBlockNames.py
- AdaptivePELE-1.7.4/setup.py
Indexed releases
- 1.7.4
AdaptivePELE-1.7.4.tar.gz113 members - 1.7.1
AdaptivePELE-1.7.1.tar.gz114 members - 1.7
AdaptivePELE-1.7.tar.gz116 members - 1.6.3
AdaptivePELE-1.6.3.tar.gz115 members - 1.6.2
AdaptivePELE-1.6.2.tar.gz106 members - 1.6
AdaptivePELE-1.6.tar.gz98 members - 1.5.2
AdaptivePELE-1.5.2.tar.gz80 members - 1.5.1
AdaptivePELE-1.5.1.tar.gz80 members