[AMBER] Problem when calculating MMPBSA

From: dongying0512 <dongying0512.126.com>
Date: Fri, 27 Dec 2013 14:53:49 +0800 (CST)

Hi all,
I have a problem when calculating MMPBSA, and i'm not sure where this error is coming from. Please help me out. Thamks in advance.
And all of the nput files and results are attached.


dy.ubuntu:~/Work$ $AMBERHOME/bin/MMPBSA.py -O -i mmpbsa.in -o RESULT.dat -sp DNA_AMP_wb_vmd.prmtop -cp DNA_AMP_ante.prmtop -rp DNA_ante.prmtop -lp AMP_ante.prmtop -y test.dcd
Loading and checking parameter files for compatibility...
sander found! Using /home/dy/amber12/bin/sander
cpptraj found! Using /home/dy/amber12/bin/cpptraj
Preparing trajectories for simulation...
10 frames were processed by cpptraj for use in calculation.


Running calculations on normal system...


Beginning PB calculations with /home/dy/amber12/bin/sander
  calculating complex contribution...
  calculating receptor contribution...
  calculating ligand contribution...
ValueError: could not convert string to float: EEL
Exiting. All files have been retained.


Dong Ying

















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Received on Thu Dec 26 2013 - 23:00:05 PST
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