CCL: AMBER PBC box alignment
- From: "David A. Case" <case++scripps.edu>
- Subject: CCL: AMBER PBC box alignment
- Date: Sat, 21 Jul 2007 18:56:48 -0700
Sent to CCL by: "David A. Case" [case:_:scripps.edu]
On Sat, Jul 21, 2007, Jun Cui juc9+]*[pitt.edu wrote:
>
>
> Does amber 9 need the periodic box to be parallel to the xy, yz, and xz
> planes?
Amber supports general triclinic unit cells, but the "a" axis must be
along
the x direction, and the plane containing "a" and "b" must
be in the xy plane.
(If the unit cell is a rectangular parallelopiped, this implies that box edges
are parallel to xy, yz and xz.) I don't know of a simple code that will do
the conversion, however.
....dave case