From: "Nicolas SAPAY" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: [email protected]
Subject: [gmx-users] print out energy values with more decimals
Date: Fri, 8 Dec 2006 15:35:19 -0700 (MST)
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.
g_energy has a -dp switch for 12 decimals.
Note that for more than 7 decimals accuracy you need to compile in double
precision.
Berk,
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