Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
Top 9.1% on conda-forge.org
Top 2.4% dependent packages on conda-forge.org
Top 4.1% dependent repos on conda-forge.org
Top 2.4% dependent packages on conda-forge.org
Top 4.1% dependent repos on conda-forge.org
conda-forge.org : mdtraj
MDTraj is a python library that allows users to manipulate molecular dynamics (MD) trajectories and perform a variety of analyses, including fast RMSD, solvent accessible surface area, hydrogen bonding, etc. A highlight of MDTraj is the wide variety of molecular dynamics trajectory file formats which are supported, including RCSB pdb, GROMACS xtc, tng, and trr, CHARMM / NAMD dcd, AMBER binpos, AMBER NetCDF, AMBER mdcrd, TINKER arc and MDTraj HDF5.
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Source
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purl: pkg:conda/mdtraj
Keywords: dihedral-angles, mdtraj, molecular-dynamics, molecular-dynamics-trajectories, pdb, pdb-files, python, rmsd
License: SSPL-1.0
Latest release: over 1 year ago
First release: over 1 year ago
Dependent packages: 28
Dependent repositories: 70
Stars: 433 on GitHub
Forks: 247 on GitHub
See more repository details: repos.ecosyste.ms
Last synced: 9 days ago
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
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
westpa 2022.03
WESTPA is a package for constructing and running stochastic simulations using the "weighted ensem...8 versions - Latest release: over 1 year ago - 4 dependent repositories - 157 stars on GitHub
paprika 1.2.0
Advanced toolkit for binding free energy calculations8 versions - Latest release: over 1 year ago - 23 stars on GitHub
openff-interchange 0.2.2
A project (and object) for storing, manipulating, and converting molecular mechanics data.8 versions - Latest release: over 1 year ago - 1 dependent package - 3 dependent repositories - 34 stars on GitHub
openff-interchange-base 0.2.2
A project (and object) for storing, manipulating, and converting molecular mechanics data.9 versions - Latest release: over 1 year ago - 2 dependent packages - 1 dependent repositories - 34 stars on GitHub
msmbuilder 3.8.0
MSMBuilder is an application and python library. It builds statistical models for high-dimensiona...3 versions - Latest release: over 1 year ago - 1 dependent repositories - 137 stars on GitHub
mdsrv 0.3.5
MDsrv is a simple server that enables remote access to coordinate trajectories from molecular dyn...2 versions - Latest release: over 1 year ago - 28 stars on GitHub
transformato 0.3
Transformato is a tool which creates files for mutating one ligand into another (relative binding...1 version - Latest release: over 1 year ago - 12 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
pyemma 2.5.12
PyEMMA (EMMA = Emma's Markov Model Algorithms) is an open source Python/C package for analysis of...18 versions - Latest release: over 1 year ago - 2 dependent packages - 5 dependent repositories - 274 stars on GitHub
mbuild 0.15.1
With just a few lines of mBuild code, you can assemble reusable components into complex molecular...18 versions - Latest release: over 1 year ago - 3 dependent packages - 19 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
py4vasp 0.4.0 removed
1 version - Latest release: almost 2 years ago - 1 dependent repositoriesperses 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
teachopencadd 2021.12.2
TeachOpenCADD is a teaching platform for computer-aided drug design (CADD). The platform offers p...5 versions - Latest release: almost 2 years ago - 461 stars on GitHub
barnaba 0.1.8
Barnaba is a tool for analyzing RNA three-dimensional structures and simulations. Barnaba uses MD...2 versions - Latest release: almost 2 years ago - 28 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
testmsm 3.8.5
testmsm is copied from msmbuilder-3.8.0. And make changes on it.2 versions - Latest release: about 2 years ago - 0 stars on GitHub
pycgtool 2.0.0
PyCGTOOL is a tool to aid in parametrising coarse-grained (CG) molecular mechanics models of smal...3 versions - Latest release: about 2 years ago - 44 stars on GitHub
pyretis 2.5.0
11 versions - Latest release: over 2 years agoopenmoltools 0.8.8
This set of tools allows users to automate various tasks related to simulating small molecules us...2 versions - Latest release: over 2 years ago - 3 dependent packages - 5 dependent repositories - 56 stars on GitHub
openpathsampling 1.5.2
OpenPathSampling is a library for trajectory-based rare events simulations, including transition ...9 versions - Latest release: over 2 years ago - 1 dependent package - 2 dependent repositories - 87 stars on GitHub
fretraj 0.2.6
FRETraj is a Python module for predicting FRET efficiencies by calculating multiple accessible-co...2 versions - Latest release: almost 3 years ago - 2 dependent repositories - 5 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
contact_map 0.7.0
Contact maps based on MDTraj; useful for studying for intramolecular and intermolecular contacts ...10 versions - Latest release: over 3 years ago - 29 stars on GitHub
dask_traj 0.2.2 💰
Dask based implementation of MDTraj; useful when wanting to scale out of machine. It also leads t...1 version - Latest release: over 3 years ago - 0 stars on GitHub