<------- 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
