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
