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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