Hi,
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)
http://www.gromacs.org/pipermail/gmx-users/2003-January/003885.html
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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