AMBER: sander bug?

From: Nursultan Bogatov <sunny_mongolia.hotmail.com>
Date: Thu, 25 Jan 2007 21:28:53 -0500

<------- cut here ------->

--- nonbond_list.f.orig 2007-01-25 20:58:46.000000000 -0500
+++ nonbond_list.f 2007-01-25 21:02:06.000000000 -0500
.@ -142,6 +142,8 @@
       REQUIRE (allocate_error == 0)
       allint=allint+natom + (maxnptrs+1)*nucgmax

+ bckptr(1:natom) = 0
+
    allocate (nummask(1:natom),maskptr(1:natom), lstmask(1:mxlstmsk), &
             stat=allocate_error)
       REQUIRE (allocate_error == 0)
.@ -2092,6 +2094,7 @@
    if(periodic == 0)then
       do i=1,natom
          j = bckptr(i)
+ if (j.eq.0) cycle
          imagcrds(1,i) = crd(1,j)
          imagcrds(2,i) = crd(2,j)
          imagcrds(3,i) = crd(3,j)

<------- cut here ------->

P.S. Warning: FORTRAN of SANDER is so strong that
it can cause prolongated vomiting even in individuals
having strong stomach.

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Received on Sun Jan 28 2007 - 06:07:29 PST
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