2013/7/28 Chandan Choudhury <[email protected]>: > Dear Christoph, > > ABCD.dihedral is the dihedral distribution [output of votca, hist > ABCD.dihedral *ABCD.dihedral* ]. While ABCD_dihedral.pot_1 is the potential > file. > ABCD_manual.pot was obtained by following transformation: > awk '{print $1, -0.00831451*480*log($2)}' ABCD.dihedral > ABCD_manual.pot Also the range is also different. My guess is that "set auto" or "set scale" doesn't work correctly for dihedrals.
Can you try to setting min/max/scale explicitly in csg_boltzmann. > > The nature of the both the potentials should be same, but it is not so. > Can someone point out what am I missing? > > Chandan > > > > -- > Chandan kumar Choudhury > NCL, Pune > INDIA > > > On Sun, Jul 28, 2013 at 3:07 AM, Christoph Junghans <[email protected]> > wrote: >> >> 2013/7/27 Chandan Choudhury <[email protected]>: >> > Dear votca users, >> > >> > I could successly generate the distributions and pot for bond and >> > angles. >> > Does the same follows for dihedrals? Some how I could not match the >> > potential for dihedral (by Boltzmann Inversion) obtained from votca and >> > inverting the distribution plot myself. >> > >> > hist ABC.angle *ABC.angle* >> > hist ABCD.dihedral *ABCD.dihedral* >> > >> > tab set T 480 >> > tab set scale angle >> > tab ABC.angle.pot *ABC.angle* >> > >> > tab set T 480 >> > tab set scale dihedral >> > tab ABCD.dihedral.pot *ABCD.dihedral* >> I don't see a problem here! If I remember correctly dihedrals have no >> special normalization factor. >> What did you use? Could it be some degree vs radian conversion issue? >> >> Cheers, >> >> Christoph >> > >> > >> > Chandan >> > -- >> > Chandan kumar Choudhury >> > NCL, Pune >> > INDIA >> > >> > -- >> > 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/groups/opt_out. >> > >> > >> >> >> >> -- >> 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/groups/opt_out. >> >> > > -- > 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/groups/opt_out. > > -- 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/groups/opt_out.
