Thanks for your answer, Jason. Indeed, I observe "... so use_sav is
reset to 0." in the mdout files with use_sander=1 (why isn't that
printed when using mmpbsa_py_energy? isn't that calling the same PBSA
routines?). So use_sav most probably is not the source of the discrepancy.
So, while we are waiting for someone to comment on this who is more
familiar with PBSA, I can add that the observations made in
http://archive.ambermd.org/201304/0131.html could be of the same origin.
Cheers,
JP
On 04/30/2013 02:07 PM, Jason Swails wrote:
> use_sav should be getting reset to 0 if inp==1 (see line 1020 in
> pb_read.F90). If you force MMPBSA.py to use sander, do you see the warning:
>
> 'PB Warning in pb_read(): the cavity energy should be correlated
> to &
> & the SASA when inp=1, so use_sav is reset to 0.'
>
> written anywhere in your mdout files?
>
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Received on Tue Apr 30 2013 - 06:30:03 PDT
