2015-11-19 13:55 GMT-07:00 Chang Woon Jang <[email protected]>: > Dear Votca Users, > > I have tested fmatch and ibi methods in methanol of csg-tutorials. As I > understood, both fmatch and ibi derived non-bonded potentials. Therefore, I > ran fmatch in atomistic directory, and ran ibi in ibi directory. fmatch is > much faster than ibi method.
> > In the default iteration of 300 in settings.xml in ibi directory, it > takes long, and now iteration is step_220. > > I would like to compare two potential results. I first coverted > CG-CG.force file to potential using the following. > > csg_call table integrate CG-CG.force minus_CG_CG.pot > > It successfully generated "minus_CG_CG.pot". > > Now, I compared some results obtained from ibi methods. I looked at the > step_200 directory. There is "CG-CG.pot.new". However, none of any files > look similar to "minus_CG_CG.pot" from fmatch method. It pretty much depends on your system if the force-matching potential looks similar to the IBI one. Compare Figs. 2a, 3a,4a and 5a of the original VOTCA paper (http://dx.doi.org/10.1021/ct900369w) > > I think that the "minus_CG_CG.pot" is derived from -grandient (U) = F. Do I > need to change the sign in the minus_CG_CG.pot file in order to use the > tabulated potential? > > or using csg_call talbe linearop minus_CG_CG.pot CG_CG.pot -1 0 is should be > fine for converting the final potential file? Yes, you need to multiple it with -1 either using csg_call or manually. (sse section 4.3 of the manual (https://github.com/votca/csg-manual/releases/download/v1.3_rc1/votca-csg-manual-1.3_rc1.pdf) for details) Christoph > > 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.
