Dear amber users,
I am trying to run mmpbsa.py However I am getting an error message:
AmberParmError: FLAG ATOMIC_NUMBER has 88235 elements; expected 6129
Error occured on rank 3.
Exiting. All files have been retained.
the prmtop files were generated using ante-mmpbsa.py
ante-mmpbsa.py -p prmtop -c complex.prmtop -r receptor.prmtop -l
ligand.prmtop -s :Na+,:Cl-,:WAT -n :286-331 (286-331 DNA residues)
the mmpbsa.in file contains
input file for running PB and GB
&general
endframe=125000, verbose=1, keep_files=2, interval=25,
strip_mask=":WAT:Cl-:Na+"
# entropy=1,
/
&gb
igb=2, saltcon=0.100
/
&pb
istrng=0.100,
/
What did go wrong?
best regards
Urszula
University of Gdansk and Medical Univesity of Gdansk
Department of Molecular and Cellular Biology
ul. Kladki 24
80-822 Gdansk
Poland
-----------------------------------------
Ta wiadomość została wysłana z serwera Uniwersytetu Gdańskiego
http://www.ug.edu.pl/
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Received on Thu Aug 13 2015 - 04:00:04 PDT
