[gmx-users] effect of slab geometry correction on Coulomb energies for interface systems

[Ozge Engin]

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.engin at gmail.com, ozengin at ku.edu.tr
Phone:+90-212-338-1542
Fax:  +90-212-338-1548
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