[gmx-users] Normal Mode Analysis in Double-Precision
InonShar at post.TAU.ac.IL
Mon Aug 4 16:35:00 CEST 2008
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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