[gmx-users] Normal Mode Analysis in Double-Precision

[Ran Friedman]

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
> calculations
>>> out of them (right now I'm working on a file for a Pentane
> molecule,
>>> 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
> times...
>> How many significant digits do you have in the .gro file produced
> after
>> energy minimisation?
>>
>>
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>
> --Inon   Sharony
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