2015-10-05 13:02 GMT-06:00 Chang Woon Jang <[email protected]>: > Dear VOTCA USER, > > I am following an example of SPC/E water. In the tutorial, it says "Copy > the setting file fmatch.xml to dist.xml and remove all fmatch options from > dist.xml. After this, calculate the center of mass RDF using csg_stat". > > In the fmatch.xml, there are two fmatch options as follow. As you see, from > line 3 to 6 from the top, and from 3 to 8 from the bottom. > > Do I need to remove all of these? I just removed the upper part (line 3 to 6 > from the top), but it worked. I am a little bit confused about this. This was recently discussed on the mailing list, see: <https://groups.google.com/forum/#!msg/votca/uEkkkbDh53A/YzJ1ajacAgAJ> Basically csg_stat ignore the "fmatch" blocks, so can either keep them or remove both.
Christoph > > <cg> > <!--fmatch section --> > <fmatch> > <constrainedLS>false</constrainedLS> > <frames_per_block>5</frames_per_block> > </fmatch> > <!-- example for a non-bonded interaction entry --> > <non-bonded> > <!-- name of the interaction --> > <name>CG-CG</name> > <type1>*</type1> > <type2>*</type2> > <!-- dimension + grid spacing of tables for calculations --> > <min>0.24</min> > <max>1.00</max> > <step>0.01</step> > <!-- fmatch specific stuff --> > <fmatch> > <min>0.24</min> > <max>1.00</max> > <step>0.02</step> > <out_step>0.002</out_step> > </fmatch> > </non-bonded> > </cg> > > > Thank you very much for the clarification. > > > 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.
