Re: [AMBER] restraint during constant pH

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 23 Jun 2010 10:42:06 -0400

Instabilities are more likely due to the way constant pH works. Charges on
titratable residues abruptly change when a protonation change is accepted,
which can exacerbate a slightly unfavorable structure.

On Wed, Jun 23, 2010 at 10:39 AM, Sangita Kachhap <sangita.imtech.res.in>wrote:

>
> Hello all
>
> Why restraint is used during heating process in case of constant pH
> simulation?
>
> With regard
> Sangita Kachhap
> JRF
> BIC,IMTECH
> CHANDIGARH
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>



-- 
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Wed Jun 23 2010 - 08:00:07 PDT
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