Dear All,
I'm trying to calculate with mmpbsa the decomposition energy, but when
I launch the script, this error appears:
CalcError: /opt/amber12/bin/sander failed with prmtop smp-198ptn-dry.prmtop!
Any idea?
My script is the next:
Input file for running PB and GB
&general
startframe=1000, endframe=4000, interval=10,verbose=2, keep_files=0,
use_sander=1
/
&gb
igb=5, saltcon=0.150,
/
&decomp
idecomp=3, dec_verbose=1,csv_format=0,
print_res="1-150",
/
Thank you in advanced for your responses.
Kind regards,
Myriam
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Received on Thu Apr 04 2019 - 01:30:02 PDT
