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

Ran Friedman r.friedman at bioc.uzh.ch
Mon Aug 4 14:53:29 CEST 2008

> 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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