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

[Berk Hess]

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.
Actually mdrun is the only program where performance really matters,
so compiling all other programs in double precision is a not an issue.

All Gromacs programs independently of the compilation can read
both single and double precision files.

Berk

> Date: Wed, 17 Jun 2009 07:04:44 -0400
> From: jalemkul at vt.edu
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] programmes to have in double precision besides mdrun_d
> 
> 
> 
> Alan wrote:
> > Hi there,
> > 
> > I usually create only mdrun_d (double precision), although I am not a
> > hard user, however, doing some usage lately, I caught asking me if
> > 'grompp' should be double too, and then what else.
> > 
> > So, is there any reason for others programme to go double besides
> > mdrun? If so, which programmes one would suggest, why?
> > 
> 
> I would think everything would have to be in double precision - grompp to 
> generate the proper input; editconf, genbox, etc. to write the correct 
> precision; all of the analysis tools to read the double-precision files produced 
> by mdrun_d...but I've never had much experience with double precision, so I 
> can't be 100% on that.
> 
> -Justin
> 
> > Many thanks in advance.
> > 
> > Alan
> > 
> 
> -- 
> ========================================
> 
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
> ========================================
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