Re: [Apbs-users] interpretation of output of APBS

[Baker, N. <Nat...@pn...>]

Hello --

I would strongly encourage you to read the user manual (http://www.poissonboltzmann.org/apbs/user-guide) with a particular focus on the tutorials (http://www.poissonboltzmann.org/documentation).

Thanks,

__________________________________________________ 
Nathan Baker
Pacific Northwest National Laboratory
Tel:  509-375-3997
http://kdi.pnl.gov/bios/baker.stm 


-----Original Message-----
From: Shuangxing Dai [mailto:shu...@gm...] 
Sent: Monday, August 01, 2011 7:39 AM
To: apb...@li...
Subject: [Apbs-users] interpretation of output of APBS

Hi, all,
   I got the output .px file from output of APBS. Anyone know how to interpret these information? Or where can I find those information? I need to use this output to estimate the potential difference of the simulation box.
Thanks in advance.
Shuangxing Dai



# Data from APBS 1.3
#
# POTENTIAL (kT/e)
#
object 1 class gridpositions counts 129 129 129 origin -5.732600e+01 -5.042650e+01 -4.578425e+01 delta 8.647500e-01 0.000000e+00 0.000000e+00 delta 0.000000e+00 7.488047e-01 0.000000e+00 delta 0.000000e+00 0.000000e+00 6.500273e-01 object 2 class gridconnections counts 129 129 129 object 3 class array type double rank 0 items 2146689 data follows
-1.018749e-04 -1.024713e-04 -1.028189e-04
-1.028978e-04 -1.026874e-04 -1.021673e-04
-1.013165e-04 -1.001141e-04 -9.853944e-05
-9.657187e-05 -9.419114e-05 -9.137750e-05
-8.811183e-05 -8.437583e-05 -8.015218e-05
-7.542472e-05 -7.017863e-05 -6.440066e-05
-5.807927e-05 -5.120486e-05 -4.376997e-05
-3.576945e-05 -2.720070e-05 -1.806382e-05
-8.361813e-06 1.899235e-06 1.271000e-05
2.405778e-05 3.592630e-05 4.829569e-05
6.114230e-05 7.443865e-05 8.815341e-05
1.022513e-04 1.166932e-04 1.314361e-04
............
lots of data
...........
-7.346407e-03 -7.106428e-03 -6.869503e-03
-6.635908e-03 -6.405896e-03 -6.179699e-03
-5.957531e-03 -5.739580e-03 -5.526019e-03
-5.316998e-03 -5.112649e-03 -4.913084e-03
-4.718399e-03 -4.528672e-03 -4.343964e-03 attribute "dep" string "positions"
object "regular positions regular connections" class field component "positions" value 1 component "connections" value 2 component "data" value 3


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