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 ... ?
Thanks in advance.
Eric
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Received on Wed Feb 17 2010 - 12:00:04 PST
