AMBER Archive (2007)

Subject: Re: AMBER: minimization energy query

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Thu Mar 29 2007 - 05:00:02 CST

Dear Nayar,

I am afraid nobody will be able to answer your question because your
message doesnt contain any details. For instance you could provide the 2
inputs, samples of the 2 outputs so that people may understand what is
actually going on.

Reading and answering your last email, my guess is that you made another
input mistake, but I cannot say anything till you provide us with more
specific info about your runs ..

cheers
vlad

deepti nayar wrote:

> I hav run energy minimization of a dipeptide in 2 ways
>
> In the first attempt, i have run minimization of the complete
> structure and in the 2nd attempt I have fixed a few atoms and then run
> minimization. As far as i think, i should get some difference in the
> energies of the two runs but what i am getting is exactly the same.
>
> please guide me.
>
> thanks
> deepti
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Dr. Vlad Cojocaru

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e-mail:Vlad.Cojocaru[at]eml-r.villa-bosch.de

http://projects.villa-bosch.de/mcm/people/cojocaru/

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