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comparison md.xml @ 2:47a54de4f9f6 draft

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7ba07c3130a2170e8f91acc4a81f5626563a79eb
author chemteam
date Thu, 28 Mar 2019 10:10:11 -0400
parents da365d0a1363
children
comparison
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1:da365d0a1363 2:47a54de4f9f6
145 <output name="output3" file="md_0_1.trr" ftype="trr" compare="sim_size"/> 145 <output name="output3" file="md_0_1.trr" ftype="trr" compare="sim_size"/>
146 </test> 146 </test>
147 </tests> 147 </tests>
148 <help><![CDATA[ 148 <help><![CDATA[
149 149
150 Upload GRO and TOP files for the production simulation, as well as the checkpoint (CPT) file from the NPT 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. 150 Upload GRO and TOP files for the production simulation, as well as the checkpoint (CPT) file from the NPT 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.
151 ]]></help> 151 ]]></help>
152 152
153 <expand macro="citations" /> 153 <expand macro="citations" />
154 </tool> 154 </tool>