[gmx-users] classical heavy water model

Erik Marklund erik.marklund at chem.ox.ac.uk
Thu Nov 27 16:40:01 CET 2014


Presumably the interaction function would be the same. Just increase the atomic masses to get heavy water. Note that thermodynamic properties are not affected by the masses, only dynamic properties. So depending on what you try to observe you might not need to alter the mass at all.

Kind regards,

Erik Marklund, PhD
Postdoctoral Research Fellow, Fulford JRF

Department of Chemistry
Physical & Theoretical Chemistry Laboratory
University of Oxford
South Parks Road

On 27 Nov 2014, at 13:19, xy21hb <xy21hb at 163.com<mailto:xy21hb at 163.com>> wrote:

Dear all,

has anyone simulated heavy water in gromacs before?
I would appreciate any hint or help.


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