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GROMACS NPT equilibration (version 2019.1)

GRO structure file.:

Topology (TOP) file.:

Checkpoint (CPT) file from NVT run.:

Position restraint file.:

Parameter input:

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

Trajectory output.:

Structure output.:

Generate Detailed Log:

Generate detailed log information that can be summarized with ParseLog.

Upload GRO, TOP and ITP (position restraint) files for equilibration under an NPT ensemble, as well as the checkpoint (CPT) file from the NVT equilibration. To take advantage of all GROMACS features, upload an MDP file with simulation parameters. Otherwise, choose parameters through the Galaxy interface. See http://manual.gromacs.org/documentation/2018/user-guide/mdp-options.html for more information on the options.