On Aug 17, 2017 03:14, "J. Li" <jing...@rug.nl> wrote: Thanks for your reply, Christoph,
Distribution function which has to be looked at is that of the target atomistic simulation? Yes! Christoph 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 <jin...@rug.nl>: > > 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 votca+un...@googlegroups.com. > > To post to this group, send email to vo...@googlegroups.com. > > 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 votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout. -- 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 votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
