Dear Sikandar and Christoph, Thank you very much again for your help. It sounds good if csg_stat ignore f_match options.
Best regards, Changwoon Jang On 10/5/15, Christoph Junghans <[email protected]> wrote: > 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. > -- Best regards, Changwoon Jang, Postdoctoral Research Fellow Department of Chemical & Biological Engineering, Drexel University 3141 Chestnut Street, Philadelphia, PA 19104 Voice: (662) 617-2267 E-mail: [email protected] -- 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.
