Thanks for your reply, Christoph, Distribution function which has to be looked at is that of the target atomistic simulation?
Thanks again. Best, Jing On Wednesday, August 16, 2017 at 2:42:05 PM UTC+2, Christoph Junghans wrote: > > 2017-08-14 14:28 GMT-06:00 J. Li <[email protected] <javascript:>>: > > 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 > Either you have to have good knowledge about the interaction already, > or you will to look at its distribution function to see where they > have non-zero values. Also see the manual: > http://doc.votca.org/manual.pdf > > Christoph > > > > <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 > > > > -- > > You received this message because you are subscribed to the Google > Groups > > "votca" group. > > To unsubscribe from this group and stop receiving emails from it, send > an > > email to [email protected] <javascript:>. > > To post to this group, send email to [email protected] > <javascript:>. > > Visit this group at https://groups.google.com/group/votca. > > For more options, visit https://groups.google.com/d/optout. > > > > -- > Christoph Junghans > Web: http://www.compphys.de > -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
