[gmx-users] More accurate potential energy in output?

Markus Kaukonen markus.kaukonen at iki.fi
Thu Jul 12 14:01:13 CEST 2012

Dear Gromacs,
Is there really no other way to get the potential energy of the system
more accurately (6 digits)
than compiling in double precision?
Gromacs is giving eight digits after an succesfull cg minimization
even when compiled with single precision.
Eight digits would be enough for me.
Terveisin, Markus

On 7/11/12 3:14 PM, Markus Kaukonen wrote:
> Dear Gromacs,
> I'm trying to build a QM/MM with gromacs as MM.
> The thing would be run by ASE-simulation environment
> (https://wiki.fysik.dtu.dk/ase/).
> Question: I'm trying to get the potential energy of a single atomic
> configutation.
> Is it possible to get the potential energy of a given configuration
> with more than 5 digits?

Compile and run in double precision.


--Markus.Kaukonen at iki.fi
--office: Karjaan lukio
--home: Viinirinne 3 F 12, 02630 Espoo, FIN
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