From: Adrian Roitberg <>
Date: Wed, 17 Nov 2010 15:00:19 +0100

what did you exactly do, and how do you know it did not work ?

TIP3P waters are strange objects inside amber, since the atoms have
particular names, bonds, etc.

Also, what do you expect to see in the simulation ? No thermodynamic
property can change when the masses change, so the only possible change
would be in time scales, which are very unreliable anyway.


On 11/17/10 2:56 PM, Philippe Pinard wrote:
> Hi amber users
> I would like to ask about the possibility to solvate my molecule with D2O
> TIP3PBOX water, does this just require changing the H mass in a new frcmod file,
> it did not work for me!
> any help much appreciated
> PP
> _______________________________________________
> AMBER mailing list

                            Dr. Adrian E. Roitberg
                              Associate Professor
                Quantum Theory Project, Department of Chemistry
                            University of Florida
   Senior Editor. Journal of Physical Chemistry.
on Sabbatical in Barcelona until August 2011.
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Received on Wed Nov 17 2010 - 06:30:04 PST
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