Repository revision
Select a revision to inspect and download versions of Galaxy utilities from this repository.

Repository gmx_solvate
Name: gmx_solvate
Owner: chemteam
Synopsis: Wrapper for the gromacs package: GROMACS solvation and adding ions
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers.
GROMACS supports all the usual algorithms you expect from a modern molecular dynamics implementation (check the online reference or manual for details).
Content homepage: https://github.com/gromacs
Development repository: https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs
Link to this repository revision: https://toolshed.g2.bx.psu.edu/view/chemteam/gmx_solvate/65946f250c89
Clone this repository: hg clone https://toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate
Type: unrestricted
Revision: 1:65946f250c89
This revision can be installed: True
Times cloned / installed: 2630

Contents of this repository

Valid tools - click the name to preview the tool and use the pop-up menu to inspect all metadata
Name Description Version Minimum Galaxy Version
to structure and topology files 2018.2 16.01

Categories
Molecular Dynamics - Tools for studying the physical movements of atoms and molecules
Computational chemistry - Tools for use in computational chemistry