Dear Jason,
Thank you very much again for your message.
I have tried to calculate entropy using quasi-harmonic approximation with MMPBSA.py. The input is
&general
startframe=1, endframe=1,
interval=1, keep_files=0,
verbose=1,
entropy=1,
/
&gb
igb=2, saltcon=0.0,
/
I got three lines of warning message as
"Warning in analyzeMatrix: bad eigenvalue 0 0.00"
and the entropy result is 0.00 for all Tran., Rot. and Vib.
Please suggest.
Best Regards,
Xioling
> I don't know. They use their own set of programs/scripts to handle it. I
> would suggest reading their papers and/or visiting their website for hints.
> This is not implemented directly by any Amber programs, so it may be that
> nobody that responds on this list knows.
>
> Good luck,
> Jason
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Received on Tue Sep 03 2013 - 19:30:02 PDT
