AMBER Archive (2009)

Subject: Re: [AMBER] Half charge reported during NN ?

From: Marek Maly (marek.maly_at_ujep.cz)
Date: Wed Jun 24 2009 - 12:43:26 CDT


Dear prof. Case,

thank you very much for your explanation !

   Best wishes,

      Marek

Dne Wed, 24 Jun 2009 19:31:45 +0200 case <case_at_biomaps.rutgers.edu>
napsal/-a:

> On Wed, Jun 24, 2009, Marek Maly wrote:
>>
>> So during the minimisation for the entropy calculation, charge is
>> probably automatically scaled down by coeficient 0.5 regarding to
>> setting of dielectric constant or something like that ?
>
> Exactly. In principle the printout of the net charge should be done
> before
> scaling the charges by the square root of epsilson; patches are welcome.
>
> ...dac
>
>
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