Hi,
On Thu, Jan 31, 2013 at 2:16 PM, Thomas Evangelidis <tevang3.gmail.com> wrote:
> solvateOct mol TIP4PEWBOX 15.1
> setBox mol vdw
I think the setBox command is overriding the solvateOct command; you
can see that the ifbox part of your POINTERS section (3rd from last)
is '1' instead of '2' (2 is truncated octahedron).
> %FLAG
> POINTERS
> %FORMAT(10I8)
>
> 129517 19 96235 33109 35154 2084 6961 5382
> 0 0
> 238260 31925 33109 2084 5382 50 100 70
> 35 1
> 0 0 0 0 0 0 0 1
> 24 0
The setBox command is not necessary since solvateOct will set up the
box information necessary for truncated octahedron.
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Thu Jan 31 2013 - 13:30:05 PST
