amber-developers: About calculating the minimum imaged distance

From: Jun Wang <>
Date: Mon, 17 Sep 2007 18:46:30 -0700 (PDT)

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?

Jun Wang, Ph.D.
Dept Molecular Biology & Biochemistry
University of California, Irvine, CA 92697
Phone: (949) 824-9562
Received on Wed Sep 19 2007 - 06:07:29 PDT
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