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Repository traj_selections_and_merge
Owner: chemteam
Synopsis: Wrapper for the MDTraj package: Trajectory select and merge
MDTraj is a python library that allows users to manipulate molecular dynamics (MD) trajectories. Features include, Wide MD format support, including pdb, xtc, trr, dcd, binpos, netcdf, mdcrd, prmtop, and more. Extremely fast RMSD calculations (4x the speed of the original Theobald QCP). Extensive analysis functions including those that compute bonds, angles, dihedrals, hydrogen bonds, secondary structure, and NMR observables. Lightweight, Pythonic API.
Type: unrestricted
Revision: 1:8740338fdff4
This revision can be installed: True
Times cloned / installed: 171

Contents of this repository

Name Description Version Minimum Galaxy Version
- select specific molecules and merge multiple trajectories. 1.9.6+galaxy0 16.01

Categories
Computational chemistry - Tools for use in computational chemistry