Re: [AMBER] Dihedral Rotation

From: Niel Henriksen <niel.henriksen.utah.edu>
Date: Mon, 19 Sep 2011 20:40:58 -0600

Check out the "impose" command in leap. I write scripts to
generate a huge tleap input file which then write out
millions of pdbs in order to map out conformational space.
Then I put them all into a trajectory file with ptraj. A bit
convoluted, but it works.

Good luck,
--Niel

________________________________________
From: David Condon [dec986.gmail.com]
Sent: Saturday, September 17, 2011 1:27 PM
To: AMBER Mailing List
Subject: [AMBER] Dihedral Rotation

Hello all,

I have a structure, and I want to generate thousands of different structures
by rotating a dihedral.

Is there a way AMBER can do this? Gaussian09 has shown itself wholly
inadequate for the task.

thanks for your expertise,
-Dave
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Received on Mon Sep 19 2011 - 20:00:03 PDT
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