Great! I'll give it a try
Jose M. Borreguero
On Tue, Feb 2, 2010 at 4:31 PM, case <case.biomaps.rutgers.edu> wrote:
> On Tue, Feb 02, 2010, Jose Borreguero wrote:
> >
> > I have a solvated system and I want to change the protein hydrogen atoms
> to
> > deuterium by just doubling their masses. I have edited the topology file
> of
> > the hydrogenated system and doubled the mass of the protein hydrogens
> under
> > %FLAG MASS
> >
> > When I use this new topology file, will sander treat the protein
> hydrogens
> > as particles having double mass than the water hydrogens?
>
> Sounds right to me...sander gets the masses from the MASS section of the
> prmtop file, so whatever is in there will be what is used.
>
> ...dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 02 2010 - 14:00:03 PST
