repulsive constraints

Christoph Steinbeck stein at
Tue Apr 22 14:00:41 EST 1997

Dear Xplorers,

in many articles about nmr solutions structures people use repulsive
restaints to get rid of unwanted proton-proton interactions. My naive
way of setting up such a restraint would be to use a regular assign
statement with a lower bound of, say, 5 A.
But there must be a more intelligent way of doing this, since I actually
want to specify just a lower bound (5 A) not an upper one.

Any hints?



Dr. Christoph Steinbeck - PGP available on my homepage
mailto:stein at  -
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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