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.
