Hi Tsjerk Thanks a lot for your suggestions. They help me to find and solve my error. Cheers, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938
________________________________ From: [EMAIL PROTECTED] on behalf of Tsjerk Wassenaar Sent: Tue 4/24/2007 12:34 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] grompp error Hi Luciano, Look in the topology file where your metal complex is defined (under each [ ] section, but this seems to me to be a dihedral). You've not given enough parameters for one of the bonded definitions. Furthermore, it is likely that the error is in the .rtp entry, assuming you generated one. Maybe you gave a gb_* definition where it should have been a gd_*? Cheers, Tsjerk On 4/23/07, Triguero, Luciano O <[EMAIL PROTECTED]> wrote: > Hi Everybody, > > I have been working with the topolgy file creating a new residue type to > include some metal-aminoacids ligand complex. > So far, pdb2gmx provide the topology file without errors and this file seems > to contain all te interaction I added in the correspondign databases. > However, the grompp gives the following error message after processing the > (.top) file. > Any sugestion where to look or solve this problem? > > Thank is advance, > > Luciano > > =======================Error message follows > =============================================== > checking input for internal consistency... > calling /lib/cpp... > processing topology... > Generated 272 of the 1711 non-bonded parameter combinations > Cleaning up temporary file gromppq3nMBs > ------------------------------------------------------- > Program grompp, VERSION 3.3.1 > Source code file: toppush.c, line: 1180 > Fatal error: > Incorrect number of parameters - found 2, expected 3 or 6. > ------------------------------------------------------- > =============================================================================== > > > Dr. Luciano Triguero College of Art and Science Department of Physics and > Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 > Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php > -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
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