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
