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

Mark Abraham mark.abraham at anu.edu.au
Sat Dec 9 02:43:14 CET 2006

> 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.

Use g_energy

> Additionaly, can someone confirm that the electrostatic-to-energy
> conversion factor is indeed 138.935485 kJ.nm/mol.e by default?

Yup, as in section 2.2 of the manual.


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