Namelist fillratio is not found in standard mmpbsa.pl input file. I am not sure where you could find it.
Alternatively, if you have access to python script mmpbsa.py, this namelist is easily accessible for modification.
Amor
--- On Fri, 27/8/10, Asfa Ali <asfa.iisc.gmail.com> wrote:
From: Asfa Ali <asfa.iisc.gmail.com>
Subject: [AMBER] error in mmpbsa
To: "AMBER Mailing List" <amber.ambermd.org>
Date: Friday, 27 August, 2010, 5:20 PM
Hi,
While running mmpbsa.pl, the run is getting aborted. In the pbsa_lig.5.out,
I found :
PB Bomb in setgrd(): focusing grid too large 2
reset fillratio to a larger number 2.000
I checked the mailing list and found that perhaps I have to change the
fillratio from 2.000 to 3.000.
But how to exactly do so? Where would I find the fillratio?
Plz tell the detailed procedure.
Thanks a lot..
Asfa.
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Received on Fri Aug 27 2010 - 03:30:03 PDT
