I see now that the role of k and j in the original make_crd_gh code is to
preserve the sequence of protein and ligand molecules
from the original prmtop
However, in my bug demo case, the code below may be executed with j=2, and
k=1, and that might explain everything. One extra "do
l=RSTART(2),RSTOP(2)" is being executed and NGR is being incremented that
extra time:
if(((NGREC.gt.0).and.(RSTART(j).lt.LSTART(k))).or.
1 (k.gt.NGLIG)) then
do l=RSTART(j),RSTOP(j)
Perhaps changing the above original code to:
if(((j.le.NGREC).and.(RSTART(j).lt.LSTART(k))).or.
1 (k.gt.NGLIG)) then
do l=RSTART(j),RSTOP(j)
will solve this, and preserve the intent of the original code and fix the
bug. The elseif piece should be similarly changed.
elseif(((k.le.NGLIG).and.(LSTART(k).lt.RSTART(j))).or.
1 (j.gt.NGREC)) then
Chris
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Received on Tue Sep 23 2003 - 21:53:00 PDT
