After reading some info about the concept of distance-dependent diel.
constant
which is related to DIELC parameter, it seems to me that no relevant value
for
DIELC exist as the dielectric constant of vacuum is not distance dependent.
So only below mentioned possibility #2 is OK for my purposes, am I right ?
Best wishes,
Marek
Dne Thu, 23 Jun 2011 14:55:04 +0200 Marek Maly <marek.maly.ujep.cz>
napsal/-a:
> Hello all,
> I have just two simple questions.
>
> I want to do normal analyses of vacuum conformations of the given
> molecule.
>
> #1
> 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).
>
> #2
> 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,
>
> Marek
>
>
>
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>
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>
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Received on Thu Jun 23 2011 - 08:00:03 PDT
