[gmx-users] programmes to have in double precision besides mdrun_d

Jussi Lehtola jussi.lehtola at helsinki.fi
Wed Jun 17 15:13:47 CEST 2009

On Wed, 2009-06-17 at 13:45 +0200, Berk Hess wrote:
> Hi,
> Nothing needs to be double precision.
> Why do you want mdrun in double precision?
> The only common reason for this is normal mode analysis,
> in which case you need all the tools involved in double precision.
> For normal MD simulation there is nearly never a need for
> double precision.

If you want to run accurate NVE simulations, double precision is
important. If you use thermostats, then there is no need for double

Also, I have found that double precision can be nice for energy
minimization since it can handle more pathological cases than single
precision. Still, usually it doesn't matter much whether the starting
point was prepared in single or double precision.
Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50632
Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi

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