Selon Yafei Dai <[EMAIL PROTECTED]>: > Hi, all, > I am a new user of gromacs and I read the manual and tutorial but I still get > confused. > I need your help. > > >From PRODRG, I got four *.top files, one *.itp file and three *.PDB files > and some other files. In my system, I don't have any solvents, no any waters > and no any ion. > > I take the "DRGCNS.TOP : CNS topology file" and "DRGGMX.ITP : GROMACS .itp > file" and "DRGFIN.GRO : final coordinates in GROMOS87 format" to gromacs and > do "grompp -v", but I get error as below shows: > > Fatal error: number of coordinates in coordinate file (drgfin.gro, 15) > does not match topology (drgcns.top, 0) > > what can I do now? Thank you for you help. > yafei
I presume you used the 'standard' proDRG, i strongly recommand to use the beta version in order to get parameters for a 'correct' force-field, like for the gromos96 and the like. By default (the 2.4 version of proDRG), the atom definitions are provided for ffgmx (aka gromacs or gmx, which is now deprecated as stated in the manual). Please have a look at http://wiki.gromacs.org/index.php/PRODRG for further details. Cheers, Stéphane Téletchéa -- Stéphane Téletchéa, PhD. http://www.steletch.org Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig INRA, Domaine de Vilvert Tél : (33) 134 652 891 78352 Jouy-en-Josas cedex, France Fax : (33) 134 652 901 _______________________________________________ gmx-users mailing list [email protected] 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
