The problem is solved...
I corrected the mm_pbsa_createinput.pm and made fillratio = 3
Asfa.
On Fri, Aug 27, 2010 at 3:32 PM, Amor San Juan <amorsanjuan.yahoo.com>wrote:
>
> 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 - 04:30:03 PDT
