Hi,
I am doing the free energy calculations using MMPBSA with Amber11
(mmpbsa.py), but I am getting the following error for the ligand.
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 2.3769
I increased the linit from 1000 to 5000, but it didn't help.
File generated by MMPBSA.py
&cntrl
ntb=0, cut=999.0, ntpr=1, imin=5,
maxcyc=0, 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=5000,
cavity_surften=0.00542, cavity_offset=-1.008,
fillratio=4,
/
Any suggestions will be highly appreciated.
Thanks
Anu
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Received on Tue Oct 05 2010 - 17:30:04 PDT
