Dear all Sorry for bothering you. Maybe, I found my mistake. I should use "tab set scale no" insted of "tab set scale angle" in case of dihedrals?
Best Takahiro 2016年3月31日木曜日 12時51分11秒 UTC+2 Takahiro Ohkuma: > > Dear developers and users > > I have a problem in calculating the dihedral potential by csg_boltzmann > and I do not know how to solve it. My system contains linear polymers made > of only B-type beads. > The "dihedral-BBBB.pot" file is obtained by the blow commands, but it does > not consistent with the distribution function that is obtained by csg_map > command. At the point of lower probability, the potential energy gets lower > value as shown in the attached png file. > In addition, in a x range of [-3.1415, 0], nans appear in "the > dihedral-BBBB.pot" file. > > $ csg_boltzmann --trj traj.trr --top md393K_1.tpr --cg UIP24.xml > > tab set T 393 > > tab set scale angle > > tab set min -3.1415 > > tab set max 3.1415 > > tab dihedral-BBBB.pot *:dihedral-BBBB:* > > Thank you for your help. > > > -- 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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
