[AMBER] error when running mmpbsa

From: pxq <pangxueqintea.yahoo.com.cn>
Date: Sat, 17 Apr 2010 22:25:35 +0800

Hello everyone,
When running mmpbsa I get the error:
PB Bomb in setgrd(): focusing grid too large 2
reset fillratio to a larger number 2.000
and stopped.
Ray has suggested changing fillratio in the list, but where to change it?
What is more, I have done mmpbsa calculation for this same system and the difference is that I changed some charge parameter for part of the receptor (which is not protein, and the new charge is come form a reference ). And then mmpbsa calculation stops at the same step when doing ligand related calculation (both receptor and complex related calculations are passed)
And the memory of my computer is 24G, so is it possible of laking of memory?
So do you have any suggestions?
Thanks so much
Best wishes

Pang Xueqin
State Key Laboratory of Molecular Reaction Dynamics
Dalian Institute of Chemical Physics
Chinese Academy of Sciences.
Tel: 0411-84379352 Fax: 0411-84675584
AMBER mailing list
Received on Sat Apr 17 2010 - 07:30:03 PDT
Custom Search