[AMBER] DIELC constant for normal mode analyses in vacuum ?

From: Marek Maly <marek.maly.ujep.cz>
Date: Thu, 23 Jun 2011 14:55:04 +0200

Hello all,
I have just two simple questions.

I want to do normal analyses of vacuum conformations of the given molecule.

Which is the right value of DIELC constant in this case (considering here
NAB (PROC=1,IGB=0) or the "original" nmode implementation PROC=2 as
implemented in perl version of MM/PBSA) ?
In case that DIELC reflects only solvent influence I would assume value
DIELC=1 for vacuum case but I am not sure if
in DIELEC is not incorporated also another effects (inner molecular el.
field screening).

If I use NAB implementation with IGB=1, there is probably enough just to
set EXTDIEL=1 am I right ?

I would like also to know if it is better to use #1 or #2 approach for
vacuum calculation, of course if there
is any evident reason why one approach should be more suitable here.

      Thanks to all in advance for help !

           Best wishes,


Tato zpráva byla vytvořena převratným poštovním klientem Opery:  
AMBER mailing list
Received on Thu Jun 23 2011 - 06:30:03 PDT
Custom Search