AMBER Archive (2003)

Subject: RE: AMBER: update of BOX dim.

From: Endres, Robert G. (endresrg_at_ornl.gov)
Date: Fri Nov 14 2003 - 14:23:14 CST

... found where the box dimensions are updated:
subroutine update_ucell_iso()
in sander/ew_box.f

Robert

-----Original Message-----
From: owner-amber_at_scripps.edu on behalf of Endres, Robert G.
Sent: Fri 11/14/2003 2:53 PM
To: amber_at_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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