Try to use a even larger cutres, such as cutres = 19 until the warning goes
away ...
Ray
On Mon, Feb 21, 2011 at 6:02 PM, manikanthan bhavaraju <
manikanthanbhavaraju.gmail.com> wrote:
> Dear All,
> I am trying to run MM-PBSA calculations for my system. But I am getting the
> error: PB bomb in pb_reslist(): maxnbr too small
>
> The following is the input for the calculation
>
> File generated by mm_pbsa.pl. Using
> PB
> &cntrl
>
> ntf = 1, ntb =
> 0,
> igb = 10, dielc =
> 1.0,
> cut = 999.0, nsnb =
> 99999,
> scnb = 2.0, scee =
> 1.2,
> imin = 1, maxcyc = 0, ntmin =
> 2,
> &end
>
> &pb
>
> epsin = 1.0, epsout =
> 80.0,
> istrng = 0, radiopt =
> 0,
> sprob = 1.4, space =
> 0.5,
> maxitn = 1000, fillratio =
> 3,
> npbverb=
> 1
> &end
>
> I have read previous amber mails regarding this problem. *One of the
> suggestion was to add print OUT "cutres = 12\n"; at line #435 in
> **$AMBERHOME/src/mm_pbsa/
> mm_pbsa_createinput.pm:
> Still I am getting the same error. Any other suggestions?
>
> Thanks,
>
> manikanthan
> **
> ** *
> --
> Manikanthan Bhavaraju
> Graduate Teaching Assistant
> Dept. of Chemistry
> Mississippi State University
> office no : 662-325-4633
> MS -39762
> USA.
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>
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Received on Mon Feb 21 2011 - 19:30:05 PST
