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.potThe 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.
ABCD.dihedral
Description: Binary data
ABCD.dihedral.pot_1
Description: Binary data
ABCD_manual.pot
Description: Binary data
