Mirror Image Energy Discrepency

From: Keith Battle (keith.battle_at_gmail.com)
Date: Wed Feb 09 2011 - 13:23:28 CST

Hi NAMD world,

I performed a minimization using the CHARMM force field of a single
L-Aspartate in vacuum using NAMD 2.7. I also performed the same
minimization of a single D-Aspartate. On the 0th step, the total
energy and the dihedral energy are different by about 7 kcal/mol. All
other energies are the same (bond, elec, etc.). Are there any ideas as
to why this may be the case? I performed the same procedure in QUANTA
with the CHARMM force field and the total energy for L and D are the


Keith Battle
Research Technician
University of South Alabama

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