Hi All
Following an old answer from Christoph I try to convert a potential
achieved via relative entropy to espresso, on 1.3 version.
But using csg_call, the pc collapses, I must do something wrong obviously ,
but where ?
Attached is the table.xml, and comand line is running in the smaller norm
step of iteration.
csg_call --options ../table.xml --ia-name A-A --ia-type non-bonded
convert_potential espresso
Thanking for your help.
Regards
Marc
Dr.Marc Segovia
CCBG-DETEMA
Facultad de Quimica
Universidad de la Republica
11800 Montevideo
Uruguay
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<cg>
<!-- interaction options for inverse -->
<non-bonded>
<name>A-A</name>
<type1>A</type1>
<type2>A</type2>
<min>0.3</min>
<max>0.90</max>
<step>0.01</step>
<inverse>
<espresso>
<table>table_A_A.tab</table>
</espresso>
</inverse>
</non-bonded>
<inverse>
<espresso>
<table_bins>0.02</table_bins>
<table_end>0.90</table_end>
</espresso>
</inverse>
</cg>
