[gmx-users] Protein Simulations using gromacs

Tsjerk Wassenaar tsjerkw at gmail.com
Thu Nov 2 20:33:42 CET 2006

Hi Komath

On 11/2/06, Komath Damodaran <kdamodaran at telik.com> wrote:
> Hi all,
> I have couple of basic questions:
> 1. Is there an option in pdb2gmx to retain the original residue numbers?

No there isn't. Residue numbers are not / can not be retained.
Internally, gromacs usually discards atom and residue numbering
present in structure files. Actually, I think there would be some
benefit to retain residue id's during the setup of a simulation, but
one of the developers would have to decide it's worth the time.


Tsjerk A. Wassenaar, Ph.D.
NMR, Utrecht University,
Padualaan 8,
3584 CH Utrecht, the Netherlands
P: +31-30-2539931
F: +31-30-2537623

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