Mercurial > repos > chemteam > ambertools_parmchk2

diff 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
parents
children 6aa2b60f3195
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/template_mmpbsa_mmgbsa.j2	Fri Feb 28 03:47:10 2020 -0500
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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 %}
+