[gmx-users] D2O

David van der Spoel spoel at xray.bmc.uu.se
Tue Sep 9 19:23:57 CEST 2008

Chih-Ying Lin wrote:
> Hi
> Does Gromacs support D2O simulation?
> Is it any difference between the D2O and H2O except the molecular weight?
> and, how about the force field parameters?
> are the two systems just the same?
If you have a flexible model you would have to change the force 
constants, for a rigid model it is the same except for the masses.
There is also
pdb2gmx -deuterate (for proteins...)

> Thank you
> Lin
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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