On Wed, Jan 30, 2013 at 2:17 PM, Jong Wha Lee <[email protected]>wrote:
> 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? > Usually with intuition and whatever makes the model fit the parameterization observables. 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? > What are you trying to observe? Mark -- 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
