[gmx-users] classical heavy water model
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.
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:
has anyone simulated heavy water in gromacs before?
I would appreciate any hint or help.
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