Subject: self-consistent polarization in molecular dynamics

From: Andrzej Eilmes <[email-masked]>
Date: Thu, 12 Jul 2001 16:30:23 +0200 (MET DST)

Dear CCL-ers,

I'm trying to determine whether following thing can be done
using available molecular dynamics programs (I haven't used any
so far).

We put an ion into solvent. When the ion is being solvated by 
the solvent molecules we take the induced dipoles into account:
based on the molecular polarizabilities, we find dipole moments which
electric field on the ion induces on solvent molecules. Induced dipoles
lead to the correction to the electric field, so that we repeat the
procedure until convergence is achieved (self- consistent polarization
field). Then one can calculate the polarization energy for this 
ion/solvent system.  

I've found at the NWChem home page that there is a "polar" keyword
which can turn on polariazation models. Is this related to my
problem  or does it mean something different?
(BTW: what is the difference between "first" and "scf"? Does the first
mean that we calculate induced dipoles only once, while the other means
self-consistent procedure as described above). 

If you know about such kind of calculations could you give
me references to the literature?

Thanks in advance,

	Andrzej Eilmes
 
--
----------------------------------------------------------------
  Dr Andrzej Eilmes                     [email-masked]
  Faculty of Chemistry, Jagiellonian University, Krakow, Poland
  Phone: (48-12) 6336377 ext. 2030         Fax: (48-12) 6340515
----------------------------------------------------------------