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