This warning message means that the maximum number of iterations for the
finite difference solver has been met before the convergence criteria was
met during the PB calculations. The easiest way to change this is to
increase the linit variable in your MMPBSA.py input file, under the &pb
namelist section that you specified. The default is 1000. Try something
larger than this and see if you get the same result.
Good luck!
-Bill
2010/9/1 宋德寿 <sds_1016.163.com>
> Dear all,
>
> I'm doing a free energy run using MMPBSA , but i can not get the FINAL
> RESULTS of PB caculation
>
>
> Here is the input file:
>
> File generated by MMPBSA.py
> &cntrl
> ntb=0, cut=999.0, nsnb=99999,
> imin=5, maxcyc=0, cutcap=-1, xcap=0,
> ycap=0, zcap=0, idecomp=0, ntpr=1,
> ivcap=0, ntmin=2, igb=10, ipb=1, inp=1,
> /
> &pb
> dbfopt=1, epsin=1, epsout=80, istrng=100.0,
> radiopt=0, sprob=1.4, space=0.5, maxitn=1000, npopt=1
> cavity_surften=0.00542, cavity_offset=-1.008,
> fillratio=4,
> /
>
> 4. RESULTS
>
> --------------------------------------------------------------------------------
>
> POST-PROCESSING OF TRAJECTORY ENERGIES
> trajectory generated by ptraj
> minimizing coord set # 1
> PB warning in pb_miccg(): CG l_maxitn exceeded!
> PB warning in pb_miccg(): CG l_maxitn exceeded!
> Total surface charge NaN
> Reaction field energy NaN
> Cavity solvation energy 2.8829
>
>
> Maximum number of minimization cycles reached.
> PB warning in pb_miccg(): CG l_maxitn exceeded!
> PB warning in pb_miccg(): CG l_maxitn exceeded!
>
>
> FINAL RESULTS
>
>
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1 NaN NaN 0.0000E+00 C1 1
>
> BOND = 11.3960 ANGLE = 25.1054 DIHED =
> 45.2729
> VDWAALS = -1.9922 EEL = 0.0000 EPB =
> NaN
> 1-4 VDW = 11.3052 1-4 EEL = 0.0000 RESTRAINT =
> 0.0000
> ECAVITY = 2.8829 EDISPER = 0.0000
> minimization completed, ENE= NaN RMS= NaN
> minimizing coord set # 2
> PB warning in pb_miccg(): CG l_maxitn exceeded!
> PB warning in pb_miccg(): CG l_maxitn exceeded!
> Total surface charge NaN
> Reaction field energy NaN
> Cavity solvation energy 2.8785
>
> Maximum number of minimization cycles reached.
> PB warning in pb_miccg(): CG l_maxitn exceeded!
> PB warning in pb_miccg(): CG l_maxitn exceeded!
>
> FINAL_RESULTS_MMPBSA.dat
>
> Ligand:
> Energy Component Average Std. Dev. Std. Err. of
> Mean
>
> -------------------------------------------------------------------------------
> VDWAALS -3.6883 2.0508
> 0.2900
> EEL 0.0000 0.0000
> 0.0000
>
>
> I hope this helps.
> D.S. Song
>
>
>
> 网易邮箱，没有垃圾邮件的邮箱。
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>
>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Wed Sep 01 2010 - 05:30:05 PDT
