[AMBER] PB warning in pb_miccg

From: ËεÂÊÙ <sds_1016.163.com>
Date: Wed, 1 Sep 2010 13:30:38 +0800 (CST)

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

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Received on Tue Aug 31 2010 - 23:00:03 PDT
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