Mercurial > repos > chemteam > ambertools_acpype

comparison template_parmconv.j2 @ 4:f4230f116196 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
author chemteam
date Tue, 07 Apr 2020 08:10:40 -0400
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3:c6afbb28f547 4:f4230f116196
1 # Template for parmconv in Galaxy
2 {% if fmt == 'AMBER' %}
3 parm {{ top_in }}
4 {% elif fmt == 'GROMACS' %}
5 gromber {{ top_in }} {{gro_in}}
6 {% elif fmt == 'CHARMM' %}
7 chamber {{ top_in }} {{gro_in}}
8 {% else %}
9 parm {{ top_in }}
10 {% endif %}
11 strip {{ stripmask }}
12 summary
13 outparm {{ prmtop_out }}
14 quit