[gmx-users] double precision or single precision?

Justin Lemkul jalemkul at vt.edu
Mon Aug 20 23:11:28 CEST 2012

On 8/20/12 4:24 PM, Albert wrote:
> Dear:
>    I am going to run a very long time simulation with Gromacs CHARMM36 FF. I am
> wondering, is single precision compiled version would be good enough for such
> kind of purpose or I should use double precision?

Single precision is adequate for most MD processes.  Double precision is useful 
(and in some cases required) for techniques like NMA and sensitive free energy 
calculations.  The choice of precision should not be motivated by the length of 
the simulation, rather the type of process being carried out.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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