[AMBER] Energy calculation with namdenergy and amber

From: Jakob Luchner <jakob.luchner.kip.uni-heidelberg.de>
Date: Wed, 02 Feb 2011 18:15:46 +0100


I have the following problem:

I did an simulation of a short b-dna molecule (7 basepairs). After
simulating I calculated the total energy and bonding energies (VdW,
elec etc) with namdenergy. The energies don't match with the energies
calculated by amber and listed in the out-files. The discrepancy is
about 10%.
Does somebody has an explanation?

take care,

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Received on Wed Feb 02 2011 - 09:30:07 PST
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