Mercurial > repos > chemteam > ambertools_antechamber
annotate template_parmconv.j2 @ 13:c280abd461a6 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f6acbf6f5875904c5b0c69445da0bf44932611c6"
author | chemteam |
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date | Tue, 30 Nov 2021 09:58:56 +0000 |
parents | 04f6bb5fe7c7 |
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5
29aa7091e533
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
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changeset
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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:
diff
changeset
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2 {% if fmt == 'AMBER' %} |
29aa7091e533
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff
changeset
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3 parm {{ top_in }} |
29aa7091e533
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff
changeset
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4 {% elif fmt == 'GROMACS' %} |
8
04f6bb5fe7c7
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit cc13bd32ef2d80b01dc197a3ca120a4ff9f0dacc"
chemteam
parents:
5
diff
changeset
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5 gromber {{ top_in }} {{str_in}} |
5
29aa7091e533
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff
changeset
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6 {% elif fmt == 'CHARMM' %} |
8
04f6bb5fe7c7
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit cc13bd32ef2d80b01dc197a3ca120a4ff9f0dacc"
chemteam
parents:
5
diff
changeset
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7 chamber {{ top_in }} {{str_in}} |
5
29aa7091e533
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff
changeset
|
8 {% else %} |
29aa7091e533
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff
changeset
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9 parm {{ top_in }} |
29aa7091e533
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff
changeset
|
10 {% endif %} |
29aa7091e533
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff
changeset
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11 strip {{ stripmask }} |
29aa7091e533
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff
changeset
|
12 summary |
29aa7091e533
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff
changeset
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13 outparm {{ prmtop_out }} |
29aa7091e533
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff
changeset
|
14 quit |