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
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Received on Tue Feb 02 2010 - 14:00:02 PST
