Hello,
How is the multiplicity of a dihedral determined? I know that it is related to the number of minima, but then how could we determine the number of minima? Is it with chemical intuition or with QM calculations? My molecule has several rings, which makes it not possible to calculate energetics when changing dihedral angles(the ring breaks). In this case, can I isolate just the four atoms (and hydrogens) and calculate energetics? Many Thanks in advance, Jong Wha -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
