Mercurial > repos > chemteam > gmx_em
comparison minim.xml @ 6:6b79ed3d924d draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit a71d03531d57b87b5e3ce40ee7d974fbe53a1dfa"
| author | chemteam |
|---|---|
| date | Wed, 20 Nov 2019 11:11:05 -0500 |
| parents | c1e98d48b8b4 |
| children | 8d4c8a79eadd |
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| 5:40835063146c | 6:6b79ed3d924d |
|---|---|
| 77 <param argument="md_steps" type="integer" label="Number of steps for the MD simulation" value="0" min="0" max="1000000" help="MD steps" /> | 77 <param argument="md_steps" type="integer" label="Number of steps for the MD simulation" value="0" min="0" max="1000000" help="MD steps" /> |
| 78 <param argument="emtol" type="float" label="EM tolerance" value="0" min="0" max="10000" help="The minimization is converged when the maximum force is smaller than this value" /> | 78 <param argument="emtol" type="float" label="EM tolerance" value="0" min="0" max="10000" help="The minimization is converged when the maximum force is smaller than this value" /> |
| 79 <param argument="emstep" type="float" label="Maximum step size /nm" value="0.01" min="0.0001" max="1.0" help="Initial step size in nm." /> | 79 <param argument="emstep" type="float" label="Maximum step size /nm" value="0.01" min="0.0001" max="1.0" help="Initial step size in nm." /> |
| 80 </when> | 80 </when> |
| 81 </conditional> | 81 </conditional> |
| 82 <param name="capture_log" type="boolean" value="false" label="Generate detailed log" help="Generate detailed log information that can be summarized with ParseLog."/> | 82 <expand macro="log" /> |
| 83 </inputs> | 83 </inputs> |
| 84 <outputs> | 84 <outputs> |
| 85 <data name="output1" format="gro" from_work_dir="em.gro"/> | 85 <data name="output1" format="gro" from_work_dir="em.gro"/> |
| 86 <data name="report" format="txt" from_work_dir="verbose.txt"> | 86 <expand macro="log_outputs" /> |
| 87 <filter>capture_log</filter> | |
| 88 </data> | |
| 89 </outputs> | 87 </outputs> |
| 90 <tests> | 88 <tests> |
| 91 <test> | 89 <test> |
| 92 <param name="gro_input" value="solv_ions.gro" /> | 90 <param name="gro_input" value="solv_ions.gro" /> |
| 93 <param name="top_input" value="topol_solv.top" /> | 91 <param name="top_input" value="topol_solv.top" /> |