On Fri, Dec 27, 2013 at 1:50 AM, dongying0512 <dongying0512.126.com> wrote:
> 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.
>
This is very strange. Please make sure you have applied all updates (and
recompiled AmberTools 13). If you are still getting this error, can you
create a tarball of the necessary topology files and a trajectory file with
2 snapshots so I can try to reproduce this error? You can send me the
files off-list.
Thanks,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Dec 26 2013 - 23:30:02 PST
