Ok, Thanks! Jing
On Thursday, August 17, 2017 at 2:56:15 PM UTC+2, Christoph Junghans wrote: > > > > On Aug 17, 2017 03:14, "J. Li" <[email protected] <javascript:>> 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 <[email protected]>: >> > 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]. >> > 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. >> >> >> >> -- >> 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] <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. > > > -- 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.
