Thank you all. I found that in my ffbonded.itp I had the same lines with other values. I used the new one produced by the newest version of paramchem blocking the old one. It works now.
Steven On Thu, Mar 7, 2013 at 10:24 PM, Baptiste Demoulin <[email protected]> wrote: > 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 <[email protected]> > >> 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 [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 >> > -- > 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 -- 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
