2015-10-06 10:59 GMT-06:00 Chang Woon Jang <[email protected]>: > Dear Votca users, > > I would like to make sure that <type>s in dist.xml and mapping.xml files > when I calculate RDF. > > The following is my using csg_stat command. There are total 22500 frames and > I ignore first 10000 frames. > >> csg_stat --top topol.tpr --trj traj.trr --cg mapping.xml --optionml >> --first-frame 10001 > > In the mapping.xml, there are three types of beads (A, B, C) defined by > <type>A</type>, <type>B</type>, and <type>C</type>. > > In the dist.xml, there are two these options (<type1>A</type1>, and > <type2>A</type2>. > > My question is if I would like to calculate a RDF, do these <type1></type1> > <type2></type2> in dist.xml match the types defined in mapping.xml? It depends which rdf you want to calculate. If you need the A-A rdf, the type should be A and A. If you need the all-all rdf use "*" and "*". > > > Also, what is difference between --begin arg and --first-frame arg options? > > It sounds pretty similar. VOTCA uses the max of both, but in general these two options do the same thing. However some trajectory formats have no time unit and hence --first-frame must be used.
Christoph > > Thank you very much. > > > Best regards, > Changwoon Jang, > > -- > 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 http://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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
