comparison npt.xml @ 2:5b01e6df25a0 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7ba07c3130a2170e8f91acc4a81f5626563a79eb

1:93e39b0321c7

            <output name="output2" file="npt.cpt" ftype="cpt" compare="sim_size"/>
        </test>
    </tests>
    <help><![CDATA[

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/online/mdp_opt.html for more information on the options.

    ]]></help>

        <expand macro="citations" />
    

2:5b01e6df25a0

            <output name="output2" file="npt.cpt" ftype="cpt" compare="sim_size"/>
        </test>
    </tests>
    <help><![CDATA[

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.

    ]]></help>

        <expand macro="citations" />