Dear all,
I am new in VOTCA-csg, and trying to read tutorial. When I reading the
settings.xml file, I couldnot understand the way how one decide the values
for "max" and "min" for bonded and/or nonbonded interaction potentials.
Following is an example of settings.xml file
<cg>
<nbsearch>grid</nbsearch>
<!--fmatch section -->
<fmatch>
<!--Number of different CG beads in the system. SHOULD BE KICKED OUT!!!
-->
<constrainedLS>true</constrainedLS>
<!--Number of frames for block averaging -->
<frames_per_block>10</frames_per_block>
</fmatch>
<bonded>
<!-- name of the interaction -->
<name>bond</name>
<!-- fmatch specific stuff -->
<min>0.0</min>
<max>1.0</max>
<step>0.001</step>
</bonded>
<bonded>
<!-- name of the interaction -->
<name>angle</name>
<!-- fmatch specific stuff -->
<min>0.0</min>
<max>3.1415</max>
<step>0.01</step>
</bonded>
<!-- example for a non-bonded interaction entry -->
<non-bonded>
<name>A-A</name>
<type1>A</type1>
<type2>A</type2>
<min>0</min>
<max>2.5</max>
<step>0.01</step>
</non-bonded>
<non-bonded>
<name>B-B</name>
<type1>B</type1>
<type2>B</type2>
<min>0</min>
<max>2</max>
<step>0.01</step>
</non-bonded>
<non-bonded>
<name>A-B</name>
<type1>A</type1>
<type2>B</type2>
<min>0</min>
<max>2</max>
<step>0.01</step>
</non-bonded>
</cg>
Thanks in advance.
Best regards,
JIng
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