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

Justin A. Lemkul jalemkul at vt.edu
Wed Jun 17 13:04:44 CEST 2009

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.


> 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


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