Dear AMBER,
I am getting an error when trying to run MMGBSA with the idecomp keyword.
The error message says:
CalcError: /global/software/amber/amber13/bin/sander failed with prmtop
./nw.complex.top!
Exiting. All files have been retained.
Looking into _MMPBSA_gb_decomp_com.mdin, I have
File generated by MMPBSA.py
&cntrl
ncyc=0, cut=999.0, nsnb=99999, gbsa=2,
saltcon=0.15, ntb=0, dec_verbose=0,
imin=5, idecomp=1, extdiel=80.0,
igb=2, surften=0.0072,
/
Residues considered as REC
RRES 1 500
END
Residues considered as LIG
LRES 501 501
END
Residues to print
RES 1 1 499 499
END
END
bad atom type: o
I know that similar errors have been reported, but I still can't figure out
what's happening here.
I would very much appreciate any suggestions on this.
Thanks,
Holly
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Received on Sun Aug 17 2014 - 16:00:03 PDT
