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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Received on Mon Feb 21 2011 - 18:30:04 PST
