[AMBER] MMPBSA.py error

From: Urszula Uciechowska <urszula.uciechowska.biotech.ug.edu.pl>
Date: Thu, 13 Aug 2015 12:59:19 +0200

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
   endframe=125000, verbose=1, keep_files=2, interval=25,
# entropy=1,
  igb=2, saltcon=0.100

What did go wrong?

best regards

University of Gdansk and Medical Univesity of Gdansk
Department of Molecular and Cellular Biology
ul. Kladki 24
80-822 Gdansk

Ta wiadomość została wysłana z serwera Uniwersytetu Gdańskiego

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Received on Thu Aug 13 2015 - 04:00:04 PDT
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