[gmx-users] tin-foil bc

Yang Ye leafyoung81-group at yahoo.com
Wed May 31 17:44:25 CEST 2006


recently that I also went to in the research of this term. There were 
once while some discussion on this list and many other papers.
(Look the whole thread of this post) 

Tin-foil boundary is related to treatment of electrostatic forces in 
periodic condition with Ewalds. To make it infinite, let eps_surface =0; 
to make it finite, put a (large) number for eps_surface to replace 
tin-foil BC. Infinite electrostatic forces means that the system is 
immersed inside a conductor. It is useful for some system which is 
asymmetric in one direction.

The paper mention the gmx-user posts shall have you known about how to 
use it. The answer is actually "doesn't matter much as 
ewald_geometry=3dc shall take care of it" (I re-phrase it), IIRC.

Yang Ye

David van der Spoel wrote:
> Magdalena Siwko wrote:
>> Hi everybody,
>> can anyone tell me how to define tin-foil boundary conditions in mdp 
>> file?
>> There is nothing in the manual about it, actually.
> eps_surface = 0
> this is default IIRC
>> Thanks,
>> Magda
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