omnia / packages

Package Name Access Summary Updated
openmmforcefields public No Summary 2018-05-21
openmm None A high performance toolkit for molecular simulation. 2018-05-21
yank None No Summary 2018-05-13
sphinxcontrib-lunrsearch public Instant search for Sphinx 2018-05-03
fahmunge public No Summary 2018-04-22
cuda75 public No Summary 2018-03-24
openmm-cuda75 public A high performance toolkit for molecular simulation. 2018-03-24
parmed None A package for parsing, interconverting, manipulating, and simulating biomolecular simulations with many packages 2018-03-23
protons public No Summary 2018-03-23
openmmtools None An OpenMM toolkit: test systems, integrators, and alchemical support 2018-03-23
solvationtoolkit public No Summary 2018-03-23
openforcefield public No Summary 2018-03-23
openmoltools None No Summary 2018-03-23
packmol None Packing Optimization for Molecular Dynamics Simulations 2018-03-07
openpathsampling public OpenPathSampling: A python package to do path sampling simulations 2018-02-26
forcebalance public Systematic force field optimization 2018-01-29
msmexplorer public Data visualizations for biomolecular dynamics 2018-01-05
pymbar None Python implementation of the multistate Bennett acceptance ratio (MBAR) method 2017-12-12
openmm-setup public An application for configuring and running simulations with OpenMM 2017-12-07
pdbfixer None PDBFixer fixes problems in PDB files to prepare them for molecular simulation. 2017-12-06
fahmunge-dev public No Summary 2017-10-17
openpathsampling-dev None OpenPathSampling: A python package to do path sampling simulations 2017-10-16
ensembler-dev None Pipeline for automating omics-scale protein modeling and simulation setup. 2017-10-16
openmmtools-dev None No Summary 2017-10-16
saltswap public No Summary 2017-10-12
mdentropy public Analyze correlated motions in MD trajectories with only a few lines of Python. 2017-10-02
torsionfit-dev public A toolkit for Bayesian torsion parameterization for molecular mechanics forcefields. 2017-09-29
yank-examples public No Summary 2017-09-17
mdtraj None A modern, open library for the analysis of molecular dynamics trajectories 2017-09-05
hmmlearn public Hidden Markov Models in Python with scikit-learn like API 2017-08-31
pdbfixer-dev None PDBFixer fixes problems in PDB files to prepare them for molecular simulation (development snapshot). 2017-08-25
alchemy-dev public No Summary 2017-07-25
openmoltools-dev None No Summary 2017-07-25
assaytools-dev None A library for the modeling and analysis of plate-based assays (development snapshot) 2017-07-22
ipynbtest public No Summary 2017-07-04
clusterutils None Tools for use in compute cluster environments. 2017-06-23
assaytools None A library for the modeling and analysis of plate-based assays (development snapshot) 2017-06-20
pymbar-dev None Python implementation of the multistate Bennett acceptance ratio (MBAR) method (development snapshot). 2017-06-20
deepchem public Deep-learning models for Drug Discovery and Quantum Chemistry 2017-05-25
gpflow public No Summary 2017-05-24
alchemy public Alchemical tools for OpenMM 2017-05-24
pyemma None PyEMMA (EMMA = Emma's Markov Model Algorithms) is an open source Python/C package for analysis of extensive molecular dynamics simulations 2017-05-20
thermotools public Lowlevel implementation toolbox for the analyis of multi-ensemble calculations 2017-05-19
msmtools None Tools for estimating and analyzing Markov state models 2017-05-19
scs None scs: splittling cone solver 2017-05-15
msmbuilder None MSMBuilder: Statistical models for biomolecular dynamics 2017-04-30
cvxopt None Convex optimization package 2017-04-14
lomap public Alchemical free-energy calculations planner 2017-04-10
smarty public No Summary 2017-03-25
sphinxcontrib-autodoc_doxygen public Doxygen / Sphinx bridge, with autodoc and autosummary 2017-03-25
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