why energies the same?
cheta... at gmail.com
Tue Jan 24 19:22:55 UTC 2012
I am new to this field, learning it. We are carrying out AIMD simulations
using cp2k of water solvated acidic-basic membrane systems. I have a
question as follows:
For three different configurations of atomic nuclei, initial potential
energy as calculated by cp2k is almost same around -3128 Hartree.
These configurations are
1. Configuration at the end of classically equilibrating the system with
DREIDING hydrogen bonding potential ON
2. Configuration at the end of classically equilibrating the system with
such potential OFF
3. Initial configuration BEFORE any classical equilibration.
Isn't the potential energy supposed to vary with change in nuclear
If case 1 and 2 are same, fine a possibility, but even case 3 is same,
which is very strange. It's a system completely away from classical
Chetan V Mahajan
PhD candidate, Ganesan Group
Department of Chemical Engineering
The University of Texas at Austin
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