comparison template_mmpbsa_mmgbsa.j2 @ 0:52e64e8cf203 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"

0:52e64e8cf203

# 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 %}