.... found where the box dimensions are updated:
subroutine update_ucell_iso()
in sander/ew_box.f
Robert
-----Original Message-----
From: owner-amber.scripps.edu on behalf of Endres, Robert G.
Sent: Fri 11/14/2003 2:53 PM
To: amber.scripps.edu
Cc:
Subject: AMBER: update of BOX dim.
Dear AMBER users,
using sanders with constant pressure I was wondering where
in the code (sander) the box dimensions are changed. One instance is in
sander/runmd.f where the pressure scaling is done and the box is updated,
BOX(M) = BOX(M)*RMU(M).
But I know that this is not the only place, because if I remove this update the box still keeps changing. I tried in src/sander/
grep BOX *.f | more
but didn't give any clues. Anyone any idea? Thanks in advance.
Best regards,
Robert
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Received on Fri Nov 14 2003 - 20:53:01 PST
