The piece of code in dihres.c does it right (at least for the energy I would say... can't say anything about the force)... but the equation in the manual is wrong or at least misleading.
> > > On 05/03/11, Sai Pooja <saipo...@gmail.com> wrote: >> Hi, >> >> >> >> In Manual 4.5.3, the potential for dihedral restraints is the following: >> >> >> >> Phi* = (Phi - Phi0)MOD 2Pi >> >> >> >> Where Phi is the instantaneous dihedral and Phi0 is the reference >> dihedral. And the MOD2Pi, I assume, ensures a difference <2Pi. >> >> >> >> The Potential is: V=0.5*K*(Phi* - Phi0 -deltaPhi)**2 for all >> Phi* > deltaPhi and so on ... >> >> >> >> I am just confused if this is just a typo? Why are we subtracting Phi0 >> TWICE?? >> >> > > There's an outstanding Redmine issue on this topic - > http://redmine.gromacs.org/issues/597. Please contribute anything useful. > > Mark > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
