Dear prof. Case,
thank you very much for your explanation !
Best wishes,
Marek
Dne Wed, 24 Jun 2009 19:31:45 +0200 case <case.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
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
> __________ Informace od NOD32 4051 (20090504) __________
>
> Tato zprava byla proverena antivirovym systemem NOD32.
> http://www.nod32.cz
>
>
--
Tato zpráva byla vytvořena převratným poštovním klientem Opery:
http://www.opera.com/mail/
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jul 06 2009 - 11:09:28 PDT
