[gmx-users] Using the double precision gromacs

David spoel at xray.bmc.uu.se
Sun May 29 12:32:53 CEST 2005

On Sun, 2005-05-29 at 13:04 +0300, itai bloch wrote:
> Hi all,
> I have few questions regarding double precision:
> I have Gromacs compiled on my computer in double precision, I would
> like to know if there is a way to make a single precision run without
> having to compile Gromacs again as single precision?
No, you'll have to recompile.

> Is it reasonable to compare results of runs from two different
> starting positions that were done one on single precision and the
> other on double precision? (or that I might have differences due to
> the precision issue)
In principle both runs should give the same average values for
properties like energy, density etc. If you simulate a protein
equilibration is of course difficult.

> I will be glad to get any help regarding this issue.
> Itai.
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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