Re: [gmx-users] numbering after 99999SOL

>> Gromacs do not use residue number or atom number, OK! Thanks Nuno and Mark regards, On Tue, May 14, 2013 at 7:14 PM, Mark Abraham wrote: > Try selecting residue 0 with editconf and see for yourself :-) > On May 14, 2013 4:41 PM, "gromacs query" wrote: > > > Dear Nuno, > > > > I used gencon

Re: [gmx-users] numbering after 99999SOL

Try selecting residue 0 with editconf and see for yourself :-) On May 14, 2013 4:41 PM, "gromacs query" wrote: > Dear Nuno, > > I used genconf -f del.gro -o del.g96 > > Again it gives max of 9 then starts with 0; sample shown here > > del.g96 > > 9 SOL OW332114 13.572541.9

Re: [gmx-users] numbering after 99999SOL

I'm sorry. I get confused with residue number and atom number. For the analysis and other Gromacs tools, you will need a index file. Gromacs do not use residue number or atom number, so it's not a problem to have two or more residues with the same residue number. Nuno -- gmx-users mailing list

Re: [gmx-users] numbering after 99999SOL

Dear Nuno, I used genconf -f del.gro -o del.g96 Again it gives max of 9 then starts with 0; sample shown here del.g96 9 SOL OW332114 13.572541.92599 13.545999527 9 SOL HW1 332115 13.4919996261.92746 13.60492 9 SOL HW2 332116 13.576

Re: [gmx-users] numbering after 99999SOL

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 w

[gmx-users] numbering after 99999SOL

Dear All, I have a huge system and residue number goes beyond 9. So when I added waters then residue number goes till 9SOL 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