Mercurial > repos > chemteam > ambertools_parmchk2

comparison template_mmpbsa_mmgbsa.j2 @ 4:dbfb86927de6 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
author chemteam
date Fri, 28 Feb 2020 03:47:10 -0500
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children 6aa2b60f3195
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3:3549852f413f 4:dbfb86927de6
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