Hi all,
I am trying to investigate how the slab geometry correction affects
calculated Coulomb energies for interface systems. I have an air/water
interface with a box size of 3x3x9 nm. I ran 2 independent simulations with
changing ewald_geometry option: 3d (default value), and 3dc. You can find
short and reciprocal Coulomb energies below:
*3d 3dc *
short-range Coulomb -45260.2 (6.5) -45258.4 (5)
Reciprocal Coulomb -3325.72 (0.13) -3325.54 (0.1)
I am wondering why short-range and reciprocal Coulomb energies are the same
within the error bars even though I use different schemes for
ewald_geometry?
Regards
--
----------------------------------------------------------------------------
Ozge Engin- PhD candidate
Koc University, College of Engineering
Dept. of Computational Sciences & Engineering
Rumelifeneri Yolu, 34450 Sariyer/Istanbul, Turkey
Email: ozge.en...@gmail.com, ozen...@ku.edu.tr
Phone:+90-212-338-1542
Fax: +90-212-338-1548
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