view template_mmpbsa_mmgbsa.j2 @ 5:96b872138d3b draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
author chemteam
date Tue, 07 Apr 2020 07:56:20 -0400
parents dbfb86927de6
children 6aa2b60f3195
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# Template for mmpbsa in Galaxy
#  
&general
startframe={{ allparams.startframe }}, endframe={{ allparams.endframe }}, interval={{ allparams.interval }},
verbose={{ allparams.verbose }}, keep_files={{ allparams.keep_files | int }}, strip_mask={{ allparams.strip_mask }}, use_sander={{ allparams.use_sander | int }}, entropy={{ allparams.entropy | int }}
/
{% if calcdetails.gbcalc.calctype == 'yes' %}
&gb
igb={{ calcdetails.gbcalc.igb }}, saltcon={{ calcdetails.gbcalc.saltcon }}
/
{% endif %}
{% if calcdetails.pbcalc.calctype == 'yes' %}
&pb
istrng={{ calcdetails.pbcalc.istrng }}, fillratio={{ calcdetails.pbcalc.fillratio }}, inp={{ calcdetails.pbcalc.inp }},radiopt={{ calcdetails.pbcalc.radiopt }}
/
{% endif %}
{% if calcdetails.decomposition.decomposition == 'yes' %}
&decomp
csv_format={{ calcdetails.decomposition.csv_format | int }}, dec_verbose={{ calcdetails.decomposition.dec_verbose }}, idecomp={{ calcdetails.decomposition.idecomp }}, 
/
{% endif %}