[gmx-users] energy of each residue??

[Pradeep Kota]

Thanks a lot Tsjerk !
I joined SOL and Cl into one index group and removed Protein and SOLCL (the
new one with SOL and CL) from energy monitoring list. It works now. i got
the energy of a particular residue.

thanks for the help.
kota.

On 5/1/07, Tsjerk Wassenaar <tsjerkw at gmail.com> wrote:
>
> Hi Kota,
>
> So in your case, the solution is to make an index group
> Protein_not_met1 or something like that. Note that you can always get
> information about energies and energy contributions by using mdrun
> -rerun and feeding a trajectory.
>
> Now there's one other thing:
>
> > ; Berendsen temperature coupling is on in two groups
> > Tcoupl              =  berendsen
> > tc-grps             =  Protein  SOL     Cl
> > tau_t               =  0.1      0.1     0.1
> > ref_t               =  300      300     300
>
> This is bad! Check the archives on temperature coupling groups (hint:
> check last weeks archive), and think a bit about heat-baths.
>
> Cheers,
>
> Tsjerk
>
> --
> 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
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