[gmx-users] Normal Mode Analysis in Double-Precision
r.friedman at bioc.uzh.ch
Mon Aug 4 16:55:27 CEST 2008
You can also try:
gmxdump -f em.trr | & grep precision
Inon Sharony wrote:
> The *.gro file always has 3 significant digits, but the *.tpr file
> sometimes has the coordinates with 5 significant digits and sometimes
> the last two of those are zero.
> Quoting "Ran Friedman" <r.friedman at bioc.uzh.ch>:
>>> How do I get a *.gro file in double-precision, then? The
>>> configurations given by the PRODRG server are in 0.000 format, and
>>> still I've at least once managed to get double-precision
>>> out of them (right now I'm working on a file for a Pentane
>>> originally downloaded from PRODRG, but everything's in
>>> double-precision). I have to be doing something wrong, if I get
>>> single-precision some of the time and double-precision other
>> How many significant digits do you have in the .gro file produced
>> energy minimisation?
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> --Inon Sharony
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