AMBER Archive (2008)

Subject: Re: AMBER: Electric field on atoms in equallibrium

From: Lishan Yao (yaolisha_at_msu.edu)
Date: Tue Apr 01 2008 - 13:21:20 CDT

Thank you for your explanation. It will be greatly appreciated if you can
explain it in more details or suggest some references (books etc.).

Best,
Lishan

----- Original Message -----
From: "Tom Darden" <darden_at_niehs.nih.gov>
To: <amber_at_scripps.edu>
Sent: Tuesday, April 01, 2008 1:59 PM
Subject: Re: AMBER: Electric field on atoms in equallibrium

> if you use an atom-centric basis set such as in G03 the field will not be
> zero--the reason is you are not correctly handling the change in field due
> to movement of basis elements centered on the atom in question
>
>
> On Tue, 1 Apr 2008, Lishan Yao wrote:
>
>> Hi Amber users:
>> I am interested in electric field on atoms of a small peptide where
>> electrons are treated explicitly. My question is that if I fully optimize
>> the peptide by QM calculation (saying G03 program), will the field on
>> each atom be zero?
>>
>> Thank you in advance!
>>
>> Best,
>> Lishan -----------------------------------------------------------------------
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