view solvate.xml @ 0:77aaf9a68166 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 4546df85653df59e357c5865ac4e538ea71a3048

<tool id="gmx_solvate" name="GROMACS solvation and adding ions" version="@VERSION@">
    <description>to structure and topology files</description>
    <macros>
        <import>macros.xml</import>
    </macros>

    <expand macro="requirements" />

    <command detect_errors="exit_code"><![CDATA[

        ln -s '$ions' ./ions.mdp &&
        ln -s '$gro_input' ./gro_input.gro &&
        ln -s '$top_input' ./top_input.top &&

        gmx solvate -cp ./gro_input.gro -cs ${water_model}.gro -o solv.gro -p ./top_input.top &>> verbose.txt &&

        gmx grompp -f ./ions.mdp -c solv.gro -p ./top_input.top -o ions.tpr -maxwarn 1 &>> verbose.txt &&

        echo 'SOL' | gmx genion -s ions.tpr -o solv_ions.gro -p ./top_input.top -pname NA -nname CL -neutral &>> verbose.txt
    
    ]]></command>
        <configfiles>
            <!-- .mdp file for the gromacs simulation -->
            <configfile name="ions">
: Parameters are not so important here as no simulation is run
integrator  = steep
emtol    = 1000.0
emstep      = 0.01 
nsteps    = 1
nstlist        = 1
cutoff-scheme   = Verlet
ns_type        = grid
coulombtype      = PME
rcoulomb      = 1.0
rvdw        = 1.0
pbc            = xyz
            </configfile>
        </configfiles>
    <inputs>
        <param argument="gro_input" type="data" format='gro' label="GRO structure file."/>
        <param argument="top_input" type="data" format='top' label="Topology (TOP) file."/>
        <param name="water_model" type="select"  label="Water model for solvation.">
            <option value="tip3p">TIP3P</option>
            <option value="tip4p">TIP4P</option>
            <option value="spc216">SPC</option>
        </param>
        <param name="capture_log" type="boolean" value="false" label="Generate Detailed Log" help="Generate detailed log information that can be summarized with ParseLog."/>

    </inputs>
    <outputs>
        <data name="output1" format="gro" from_work_dir="solv_ions.gro"/>
        <data name="output2" format="top" from_work_dir="./top_input.top"/>
        <data name="report" format="txt" from_work_dir="verbose.txt">
            <filter>capture_log</filter>
        </data>
    </outputs>
    <tests>
        <test>
            <param name="gro_input" value="newbox.gro" />
            <param name="top_input" value="topol.top" />
            <param name="water_model" value="spc216" />
            <output name="output1" file="solv_ions.gro" ftype="gro" compare="sim_size"/>
            <output name="output2" file="topol_solv.top" ftype="top"/>
        </test>
    </tests>
    <help><![CDATA[

Select a water model - consistent with the one selected in system set-up and provide GRO and TOP files to be updated with the added water molecules. In addition, sodium or chloride ions are added if necessary to ensure the system is charge-neutral.

    ]]></help>

    <expand macro="citations" />
</tool>