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

Alan alanwilter at gmail.com
Fri May 14 11:24:19 CEST 2010

Hi Ran!

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



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.
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