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

Berk Hess gmx3 at hotmail.com
Tue Dec 12 17:09:49 CET 2006

>From: "Nicolas SAPAY" <nsapay at ucalgary.ca>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] print out energy values with more decimals
>Date: Fri, 8 Dec 2006 15:35:19 -0700 (MST)
>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.

g_energy has a -dp switch for 12 decimals.

Note that for more than 7 decimals accuracy you need to compile in double 


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