[gmx-users] hints for core/shell optimization? (Tamas Karpati)

[Mikhail Stukan]

Dear Tamas,

Just a small note on the subject.
Keep in mind that particular choice of atom and shell values (while q_A+q_D remains constant) may influence some properties of the system. More details can be found in Asmadi at al. (Journal of Molecular Liquids 188 (2013) 245-251). Although, for ions this effect, most probably, is not very large, it is worth to take it into account.

Best regards,
Mikhail

Mikhail Stukan, Ph.D.
Senior Research Scientist
Schlumberger Dhahran Carbonate Research Center
Dhahran Techno Valley - KFUPM
P.O. Box 39011, Dammam/Doha Camp 31942
Kingdom of Saudi Arabia
Tel:  +966 3 331 6182
Fax: +966 3 330 0845
mstukan at slb.com<mailto:mstukan at slb.com>