Dear all,
I found this in the pb_list.f:
if (eclose + pclose + sclose + nclose + cntr > maxnba) then
write(6, '(4x,a,i8)') 'PB Bomb in pb_atmlist(): maxnba too short'
However, I do not quite understand what the meanings of eclose, pclose,
sclose, nclose, cntr and maxnba are.
Could you please help me with this? I think understanding the meanings of
these terms could help me to solve my problem.
Many thanks!
Qiong
*************************************
Qiong Zhang
Department of Theoretical Chemistry
School of Biotechnology Royal
Institute of Technology
Roslagstullsbacken 15
SE-10691 Stockholm, Sweden
*************************************
On Tue, Oct 25, 2011 at 11:07 AM, Qiong Zhang <qiong.zhang.qzh.gmail.com>wrote:
> Dear all,
>
> I am doing test mmpbsa runs with mmpbsa.py in the lastest Ambertools1.5
> (the latest bugfix.all have been patched!)
>
> My input files read:
>
> Input file for running PB
> &general
> startframe=1, endframe=3, interval=1, receptor_mask=":2-390",
> ligand_mask=":1",
> verbose=2, strip_mdcrd=0, entropy=0, use_sander=0, netcdf=0
> /
> &pb
> indi=1.0, exdi=80.0, scale=2.0, linit=1000, prbrad=1.4,
> istrng=0.00, inp=1, cavity_surften=0.00542, cavity_offset=-1.008,
> fillratio=4.0, radiopt=0, sander_apbs=0
> /
>
>
> With the parameter fillratio either equal to 4.0 or 2.0, I had this error:
>
> Beginning PB calculations with mmpbsa_py_energy...
> calculating complex contribution...
> PB Info in pb_read(): npopt has been overwritten with inp
> Total surface charge 1.9610
> Reaction field energy -3269.5089
> Cavity solvation energy 79.8421
> * PB Bomb in pb_atmlist(): maxnba too short*
>
> I searched the mailing list, found this similar error:
> http://archive.ambermd.org/201107/0127.html , but no solution....
>
> Could you please give me some hint on how to solve this problem please?
>
> Huge thanks in advance !
>
> Qiong
>
> *************************************
> Qiong Zhang
>
> Department of Theoretical Chemistry
> School of Biotechnology Royal
> Institute of Technology
> Roslagstullsbacken 15
> SE-10691 Stockholm, Sweden
> *************************************
>
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Received on Tue Oct 25 2011 - 02:30:06 PDT
