Thank you
very much Jason.
It is a very nice shell, indeed.
The process is well automated.
That works perfectly fine.
Thanks again.
Eric
Le 17 févr. 2010 à 21:05, Jason Swails a écrit :
> Hello,
>
> On Wed, Feb 17, 2010 at 2:58 PM, eric henon <eric.henon.univ-reims.fr> wrote:
>> Does any one know how to carry (simply)
>> a relaxed potential energy scan
>> using sander ? (I want to get a rotational energy profile
>> by scanning a dihedral angle, to compare with an "ab initio" one)
>> (first, without using dynamics). Do I need to use nmropt ... ?
>
> I wrote a script to do this using nmropt. I would perform
> minimizations, applying a very strong harmonic potential around the
> value of the dihedral I wanted it to be. I did this at regular
> intervals along the dihedral to get the profile.
>
> I've attached the script in hopes that it'll help (you can take a look
> at what I did).
>
> Hope this helps!
> Jason
>
> --
> ---------------------------------------
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Graduate Student
> 352-392-4032
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Received on Wed Feb 17 2010 - 13:30:03 PST
