Dear amber users,
I have run the binding_energy.in in order to obtain the binding free energy
in term of COM, LIG, REC. The output name "snapshot_statistics.out" should
be generated but it stop at the process line below:
pbsa_lig.14.out
And, I also check the end of this file which its details show below:
======== Setting up Grid Parameters ========
Using bounding box for grid setup
Bounding Box Center: 43.000 33.500 40.000
Xmin, Xmax, Xmax-Xmin: 34.354 51.926 17.572
Ymin, Ymax, Ymax-Ymin: 20.466 46.695 26.229
Zmin, Zmax, Zmax-Zmin: 35.378 44.181 8.803
beginning box center at level 1 43.000 33.500 40.000
beginning box center at level 2 43.000 33.500 40.000
Grid dimension at level 1 11 15 5
Grid origin corrected at level 1 19.000 1.500 28.000
Grid dimension at level 2 49 67 33
Grid origin corrected at level 2 30.500 16.500 31.500
PB Bomb in setgrd(): focusing grid too large 2
reset fillratio to a larger number 2.000
Actually, i perform the same protocal for other similar system and i can
obtain the output but why these errors
still occurs.
Therefore, anyone who can give me some suggestions would be appreciated.
Jitrayut Jitonnom
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Received on Wed Apr 25 2007 - 06:07:19 PDT
