Re: [AMBER] ATP minimization

From: Sangita Kachhap <sangita.imtech.res.in>
Date: Wed, 22 Feb 2012 23:45:59 +0530 (IST)

Thanks Francois for Quick reply.

But there is parameter only for monophosphate not triphosphate is available on
link you have suggested.




> Dear Sangita Kachhap,
>
>> I am minimizing ATP binding protein having bound ATP. I have
>> generated parameter for ATP.
>> protein structure getting minimized but ATP purine getting
>> distorted. Can anyone
>> please help me to solve this.
>
> You might compare your parameters with these available in R.E.DD.B.
> See http://q4md-forcefieldtools.org/REDDB/projects/F-90/
> & http://q4md-forcefieldtools.org/REDDB/projects/F-91/
>
> regards, Francois
>
>
>
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>


Sangita Kachhap
SRF
BIC,IMTECH
CHANDIGARH

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Received on Wed Feb 22 2012 - 10:30:02 PST
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