[gmx-users] template.c

[Erik Lindahl]

Hi,

top.atoms.atom[n].resnr

Cheers,

Erik

On Oct 25, 2005, at 1:36 AM, Sukit Leekumjorn wrote:

> Dear gmx-users,
>
> I was wandering if there is a way to get the residue number from  
> trr and tpr file using template.c. After initiating "read_tps_conf"  
> line one can get information below:
>
> top.atoms.atomname[n] give name of atom "n" like "C1"
> top.atoms.resname[n] give name of atom "n" like "DPPC"
> top.atoms.atom[n].q gives the charge of atom "n"
> top.atoms.atom[n].m gives the mass of atom "n"
>
>    2 DPPC    C1   51   8.129   2.515   1.963  0.7615  0.3067 -0.5170
>    2 DPPC    C2   52   8.020   2.566   1.757  0.1626  0.6517 -0.3182
>    2 DPPC    C3   53   7.967   2.673   1.965 -0.4361  0.1626  0.2656
>    2 DPPC    N4   54   8.076   2.623   1.880 -0.4759  0.2395  0.1689
>
> Basically, from the .gro file, I would like to have the number "2"  
> in the first column using specific command that is corresponding to  
> the index number (n).
>
> Any help would be greatly appreciated,
> Sukit
>
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-----------------------------------------------------------
Erik Lindahl  <lindahl at sbc.su.se>
Assistant Professor, Stockholm Bioinformatics Center
Stockholm University, SE 106 91 Stockholm
Phone: +46 8 5537 8564     Fax: +46 8 5537 8214