[gmx-users] Re: about SHAKE, SETTLE, LINCS and double x single precision

[Alan]

Hi Ran!

Good point, in Lippert et al. they didn't use (or is not clear) thermostats.
And yes, I guess you're right.

Thanks

Alan

On Fri, May 14, 2010 at 09:27, <gmx-users-request at gromacs.org> wrote:

> Hi Alan,
> I don't think using single precision is much of a problem when using
> thermostats, regardless of the constraint on the water.
>
> See also Berks' comments:
> http://oldwww.gromacs.org/pipermail/gmx-users/2010-March/049137.html
> http://oldwww.gromacs.org/pipermail/gmx-users/2010-March/049152.html
>
> Ran.
>



-- 
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<
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