Hello Wei,
Thank you for your response. I did set fillratio=4 on line 435 of
mm_pbsa_createinput.pm. But I doesn't help - It seems nothing has
changed. Where did you set that value?
Young
-----Original Message-----
From: amber-bounces.ambermd.org [mailto:amber-bounces.ambermd.org] On
Behalf Of Wei Huang
Sent: Tuesday, March 10, 2009 3:31 AM
To: 'AMBER Mailing List'
Subject: RE: [AMBER] PB Bomb from MM-PBSA of Amber 10
Hi Young,
Did you try fillratio = 4? It works for me when I had the same problem.
Best,
Wei
-----Original Message-----
From: amber-bounces.ambermd.org [mailto:amber-bounces.ambermd.org] On
Behalf
Of Zhu, Yong-Liang
Sent: Monday, March 09, 2009 11:31 PM
To: amber.ambermd.org
Subject: [AMBER] PB Bomb from MM-PBSA of Amber 10
Hello there,
I used Amber 10 to simulate a small molecule bound in a protein. When I
used mm_pbsa.pl to calculate ligand-protein binding energy, the
calculation stopped when it calculated energy of ligand of frame 3. I
checked the file pbsa_lig.3.out and the file gave the following message
at the end:
PB Bomb in setgrd(): focusing grid too large 2
reset fillratio to a larger number 2.000
I understand that similar messages from old version of amber had been
discussed. In fact I set fillratio to 3 in the perl code based on those
discussions. But the issue remains.
Thank in advance.
Young
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Received on Wed Mar 11 2009 - 01:25:28 PDT
