Thanks a lot !
Best wishes,
Marek
Dne Sun, 06 May 2012 23:13:53 +0200 David Case <dacase.rci.rutgers.edu>
napsal/-a:
> On May 6, 2012, at 12:15 PM, "Marek Maly" <marek.maly.ujep.cz> wrote:
>
>>
>> So if I understood well if one uses simple linear mixing without
>> softcore
>> potential in case of electrostatic
>> decoupling, all el. interactions of the ligand with it's surrounding BUT
>> ALSO THE INTERNAL ONES (between atoms of the ligand)
>> are gradually turned off so if one would like to obtain full solvation
>> energy he must add additional step to compute energy
>> associated with reappearing of the internal electrostatic interactions
>> of
>> the ligand in vacuum.
>>
>> On the other hand if one uses softcore potential for this step, the
>> internal electrostatic interactions of the ligand
>> are unchanged during the decoupling process (similarily like in vdw
>> case)
>> so there is no need to do vacuum step.
>>
>> Am I right or I did not understand it properly ?
>
> You are correct.....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
> __________ Informace od ESET NOD32 Antivirus, verze databaze 7115
> (20120506) __________
>
> Tuto zpravu proveril ESET NOD32 Antivirus.
>
> http://www.eset.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 Sun May 06 2012 - 14:30:03 PDT
