[gmx-users] print out energy values with more decimals

David van der Spoel spoel at xray.bmc.uu.se
Sat Dec 9 19:56:30 CET 2006

Nicolas SAPAY wrote:
> Hello,
> I'm testing an implementation of the CHARMM force field in Gromacs. For
> the moment, I just work on simple systems and the energies seems to be
> correct. Gromacs gives energy values with 5 decimals. Is it possible to
> print these values with 6, 8 or 10 decimals? I want to have a precise idea
> of the accuracy of this implementation.
> Additionaly, can someone confirm that the electrostatic-to-energy
> conversion factor is indeed 138.935485 kJ.nm/mol.e by default?
Check gmx/include/physics.h
Number looks right, but I do not recall all decimals.

> Thanks
> Nicolas
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g_energy -dp

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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