POT=SOFT, where is d_minus
stein at microvirus.chem.tufts.edu
Wed Jan 8 11:11:39 EST 1997
while trying to understand what I'm doing, I scanned the random.inp
protocol and found that this protocol uses the POT=SOFT term in the NOE
statement. The energy term is defined in equation 18.10.
My question is it correct to use the
assign <selection> <selection> d d_minus d_plus
statement, although d_minus does not occur in the energy term? How is
the lower bound calculated?
Dr. Christoph Steinbeck - PGP available on my homepage
mailto:stein at microvirus.chem.tufts.edu -
Dep. of Chemistry, Tufts Univ., 62 Talbot Ave., Medford, MA 02155, USA
Phone: int + (617) 627-3881 FAX: int + (617) 627-3443
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