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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- application/x-sh attachment: scan.sh
Received on Wed Feb 17 2010 - 12:30:03 PST
