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

[Markus Kaukonen]

Dear Gromacs,
g_energy_d -f gromacs.edr -dp
does the trick, the information was in the output file, not in standard output.
THANK'S!
terveisin, Markus


On 12/07/2012, Markus Kaukonen <markus.kaukonen at iki.fi> wrote:
>>g_energy -dp IIRC.
>>g_energy -h is your friend. By the way in single precision you have 7-8
>> digits only.
>
> Unfortunately it seems that the X.edr file only contains 6 digits (if
> mdrun was done with single precision).
> So g_energy -f X.edr -dp gives me only 6 digits.
>
> To wish list: X.edr file should contain as many digits as possible.
>
> Terveisin, Markus
>
> --
> --www=http://www.iki.fi/markus.kaukonen
> --Markus.Kaukonen at iki.fi
> --office: Karjaan lukio
> --home: Viinirinne 3 F 12, 02630 Espoo, FIN
> --tel: h 045-1242068
>


-- 
--www=http://www.iki.fi/markus.kaukonen
--Markus.Kaukonen at iki.fi
--office: Karjaan lukio
--home: Viinirinne 3 F 12, 02630 Espoo, FIN
--tel: h 045-1242068