Try selecting residue 0 with editconf and see for yourself :-) On May 14, 2013 4:41 PM, "gromacs query" <[email protected]> wrote:
> Dear Nuno, > > I used genconf -f del.gro -o del.g96 > > Again it gives max of 99999 then starts with 0; sample shown here > > del.g96 > > 99999 SOL OW 332114 13.572999954 1.925999999 13.545999527 > 99999 SOL HW1 332115 13.491999626 1.927000046 13.604000092 > 99999 SOL HW2 332116 13.576000214 2.009000063 13.491000175 > 0 SOL OW 332117 14.468000412 3.049999952 13.074999809 > 0 SOL HW1 332118 14.500000000 2.973999977 13.131999969 > 0 SOL HW2 332119 14.376000404 3.076999903 13.104999542 > > > I am just wondering if I need to select some residue for analysis, say 0SOL > then it will see two 0SOL (one real 0SOL and one repeated after 99999SOL). > Here its just water that may not need analysis in particular but for huge > membrane or proteins or polymers how this analysis will be handled. > regards, > > > > On Tue, May 14, 2013 at 5:22 PM, Nuno Azoia <[email protected]> wrote: > > > I'm guessing that you are using .gro file format. > > That's a limitation of the file format. See > > http://manual.gromacs.org/online/gro.html > > > > If you really need different residue number for each residue, use .g96 > file > > format instead. > > > > Cheers > > > > Nuno Azoia > > > > > > On Tue, May 14, 2013 at 3:08 PM, gromacs query <[email protected] > > >wrote: > > > > > Dear All, > > > > > > I have a huge system and residue number goes beyond 99999. So when I > > added > > > waters then residue number goes till 99999SOL then again it starts from > > > 0SOL. I tried genconf -renumber option but it does not help. > > > > > > Though it can be done with small scripting, just want to know if it can > > be > > > done with Gromacs. > > > > > > regards, > > > JIom > > > -- > > > 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 > > > > > > > > > > > -- > > Nuno Gonçalo Azoia Lopes > > > > Rua Nascente, nº 25 > > 4705-473 Escudeiros > > > > Tel: 253 683 198 > > Móvel: 965 382 487 > > -- > > 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
