[gmx-users] Re: about SHAKE, SETTLE, LINCS and double x single precision
alanwilter at gmail.com
Fri May 14 11:24:19 CEST 2010
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:
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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