AMBER Archive (2009)

Subject: Re: [AMBER] Charge problem

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Tue May 05 2009 - 07:16:32 CDT


what is DB75? how did you generate the force field parameters for it?
it can be neutral as a molecule but very unlikely for atoms to have no
partial charges.

On Tue, May 5, 2009 at 7:43 AM, Remya S R
<amm07bi022_at_students.amrita.ac.in>wrote:

> Sir,
> I tried the simulation of dna complexed with DB75. When I view
> the minimized structure of the complex in Xleap, the charge of the ligand
> appears to be zero. Is this right? Will it be possible for a ligand bound to
> DNA, to be neutral? Please help me.
>
> Sincerely
> Remya S.R
>
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