Re: Mirror Image Energy Discrepency

From: Richard Wood (
Date: Wed Feb 09 2011 - 16:42:18 CST

My question would be are the topologies the same for the two enantiomers (except
for the stereocheistry, of course)? If they are not defined exactly the same,
then the energies will be different.


From: Keith Battle <>
To: NAMD <>
Sent: Wed, February 9, 2011 1:23:28 PM
Subject: namd-l: Mirror Image Energy Discrepency

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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