[gmx-users] LIE

[Alan Wilter Sousa da Silva]

Hi Chilov!

	I was not interested in interaction at first sight.  But reading
about LIE by chance I wondered it could be interesting to check LIE over
some simulations done early.  It started just for curiosity but by now I'm
considering it for publications.

	I heard from a czech research (Dr. Koca) a very interesting
comparison between Cut-off and PME.  I'm waiting his publication.

	Anyway, if I do simulation specifically for LIE, I would consider
using Reaction Field, some restraints and SPCE water.

On Thu, 20 Mar 2003, Ghermes Chilov wrote:
>
> By the way, may i take an interest in why at all have you tried PME? I
> think that when you try to compute an interaction energy you
> do not need to account for the periodic images of the protein - it
> looks as if you model very concentrated solution, isn't it? IMHO PME
> is adequate in simulating solutions of small molecules, when you can
> take a box big enough to adjust the concentration of the solute to a
> realistic value. Hm?!

-----------------------
Alan Wilter S. da Silva
-----------------------
 Laboratório de Física Biológica
  Instituto de Biofísica Carlos Chagas Filho
   Universidade do Brasil/UFRJ
    Rio de Janeiro, Brasil