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Repository gmx_em
Name: gmx_em
Owner: chemteam
Synopsis: Wrapper for the gromacs package: GROMACS energy minimization
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_em/5ced6b7070b6
Clone this repository: hg clone https://toolshed.g2.bx.psu.edu/repos/chemteam/gmx_em
Type: unrestricted
Revision: 3:5ced6b7070b6
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Contents of this repository

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Name Description Version Minimum Galaxy Version
of the system prior to equilibration and production MD 2019.1 16.01

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