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 - 02:30:02 PDT
