[AMBER] Active site focusing in using "pbsa"

From: kurisaki <kurisaki.ncube.human.nagoya-u.ac.jp>
Date: Sat, 6 Jul 2013 14:21:03 +0900

Dear Amber Developers and users,

I'm trying to use pbsa with active site focusing
By AmberTools 13.

Although I set information of spacial boudary,
I mean I set xmax, ymax, etc in input file,
"pbsa" did not work only for the active site
But for all space.
(I checked it due to the file size: they were same
With no regard to setteing of active site boundary)

I attatched my pbsa input.
Shuol I have set alternative flags?

I am most grateful if you give me some advices.

Yours sincerely,
                                          Ikuo KURISAKI

The pbsa input is below:

Sample PB visualization input
npbverb=1, istrng=0, epsout=80.0, epsin=1.0,
space=1., accept=0.001,
sprob=1.4, cutnb=0,
phiout=1, phiform=2

xmax=25.00, xmin=20.00,
ymax=33.00, ymin=27.00,
zmax=31.00, zmin=37.00,


PS I gave patches already...

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Received on Fri Jul 05 2013 - 22:30:02 PDT
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