On Thu, Apr 19, 2012 at 4:40 PM, Niel Henriksen <niel.henriksen.utah.edu>wrote:
> Hi,
>
> Just a heads up. It looks like the defaults for MMPBSA.py don't match
> what the manual says.
>
> For this input:
>
> &general
> receptor_mask=':1-38', ligand_mask=':39', interval=1,
> verbose=1, keep_files=0, entropy=0, netcdf=1, use_sander=0,
> /
> &pb
> /
>
You're right. The latest changes to the PB defaults were not accompanied
by changes to the manual. Should we issue a patch to make the code
compatible with the manual, or should we publish errata somewhere to
'update' the manual with the code (assuming anybody reads those)?
Thanks!
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Apr 19 2012 - 14:00:03 PDT
