Hello Steven, I would suggest you to look if this angle is not defined somewhere else in your file. Indeed, it seems that the program has another value for this. The 2 and 6 at the end of the line are the multiplicity, so they don't need to be changed. The relevant value is the one indicated in the 'func' column. 9 should be ok, since it describes a function of several Fourier term. I don't understand why grompp propose to chage this to 4...
Baptiste 2013/3/7 Steven Neumann <s.neuman...@gmail.com> > Dear Gmx Users, > > I used charmm server to get the parameters for my new molecule - > alkane. i converted it into the gromacs topology. > When I try grompp: > > WARNING 1 [file ffbonded.itp, line 7948]: > Overriding Proper Dih. parameters. > Use dihedraltype 4 to allow several multiplicity terms. > > old: 0 0.159787 2 0 0.159787 2 > new: CG331 CG321 CG321 CG331 9 0.00 > 0.1598288 2 > > > WARNING 2 [file ffbonded.itp, line 7949]: > Overriding Proper Dih. parameters. > Use dihedraltype 4 to allow several multiplicity terms. > > old: 0 0.159829 2 0 0.159829 2 > new: CG331 CG321 CG321 CG331 9 180.00 > 0.1330512 6 > > My ffnonbonded.itp corresponding lines: > > [ dihedraltypes ] > ; i j k l func phi0 cp mult > CG331 CG321 CG321 CG331 9 0.00 > 0.1598288 2 > CG331 CG321 CG321 CG331 9 180.00 > 0.1330512 6 > > Can you please explain me this? Shall use 4 instead of 2 or 6 at the > end of these lines? > I am using Gromacs 4.5.5 > > Stevem > -- > 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