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GROMACS energy minimization (version 2022+galaxy0)

GRO structure file.:

Topology (TOP) file.:

Parameter input:

MD parameters (MDP) file (optional; default settings if not set).:

Maximum warnings to allow.:

Do not use this unless you know what you are doing. This option allows you to override non-fatal warnings, that would otherwise cause the simulation to fail.

Generate detailed log:

Generate detailed log information that can be summarized with ParseLog.

What it does

This tool performs energy minimization of a system prior to a GROMACS simulation.

Input

GRO structure file.

Topology (TOP) file.

MDP parameter file (optional)

To take advantage of all GROMACS features, upload an MDP file with simulation parameters. Otherwise, choose parameters through the Galaxy interface. See the manual for more information on the options.

Output

GRO structure file.