The program ptraj may give out the incorrect minimum imaged distance
between two atoms when the non-imaged distance between the atoms is
greater than two times the box size. This is caused by the function
calculateDistance2. I am not sure whether the programs sander and pmemd
have the same bug. Can someone give me the answer of this question?
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Jun Wang, Ph.D.
Dept Molecular Biology & Biochemistry
University of California, Irvine, CA 92697
Phone: (949) 824-9562
Email: jwang20.uci.edu
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Received on Wed Sep 19 2007 - 06:07:29 PDT
