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.
Adrian
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
>
>
>
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>
--
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.
Email roitberg.ufl.edu
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Received on Wed Nov 17 2010 - 06:30:04 PST
