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.
UIP24.xml
Description: XML document
dihedral-BBBB.pot
Description: MS-Powerpoint presentation
