Mercurial > repos > chemteam > ambertools_antechamber

annotate template_parmconv.j2 @ 7:8029dfe04b28 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
author chemteam
date Tue, 16 Feb 2021 21:56:18 +0000
parents 29aa7091e533
children 04f6bb5fe7c7
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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29aa7091e533 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
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1 # Template for parmconv in Galaxy
29aa7091e533 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
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2 {% if fmt == 'AMBER' %}
29aa7091e533 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
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3 parm {{ top_in }}
29aa7091e533 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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4 {% elif fmt == 'GROMACS' %}
29aa7091e533 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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5 gromber {{ top_in }} {{gro_in}}
29aa7091e533 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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6 {% elif fmt == 'CHARMM' %}
29aa7091e533 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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7 chamber {{ top_in }} {{gro_in}}
29aa7091e533 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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8 {% else %}
29aa7091e533 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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9 parm {{ top_in }}
29aa7091e533 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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10 {% endif %}
29aa7091e533 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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11 strip {{ stripmask }}
29aa7091e533 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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12 summary
29aa7091e533 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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13 outparm {{ prmtop_out }}
29aa7091e533 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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14 quit