Mercurial > repos > chemteam > parmconv

comparison template_mmpbsa_mmgbsa.j2 @ 0:6c6cecf51bd0 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 08:07:39 -0400
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children da2252f1ccab
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-1:000000000000 0:6c6cecf51bd0
1 # Template for mmpbsa in Galaxy
2 #
3 &general
4 startframe={{ allparams.startframe }}, endframe={{ allparams.endframe }}, interval={{ allparams.interval }},
5 verbose={{ allparams.verbose }}, keep_files={{ allparams.keep_files | int }}, strip_mask={{ allparams.strip_mask }}, use_sander={{ allparams.use_sander | int }}, entropy={{ allparams.entropy | int }}
6 /
7 {% if calcdetails.gbcalc.calctype == 'yes' %}
8 &gb
9 igb={{ calcdetails.gbcalc.igb }}, saltcon={{ calcdetails.gbcalc.saltcon }}
10 /
11 {% endif %}
12 {% if calcdetails.pbcalc.calctype == 'yes' %}
13 &pb
14 istrng={{ calcdetails.pbcalc.istrng }}, fillratio={{ calcdetails.pbcalc.fillratio }}, inp={{ calcdetails.pbcalc.inp }},radiopt={{ calcdetails.pbcalc.radiopt }}
15 /
16 {% endif %}
17 {% if calcdetails.decomposition.decomposition == 'yes' %}
18 &decomp
19 csv_format={{ calcdetails.decomposition.csv_format | int }}, dec_verbose={{ calcdetails.decomposition.dec_verbose }}, idecomp={{ calcdetails.decomposition.idecomp }},
20 /
21 {% endif %}
22