On Wed, Nov 11, 2015 at 5:23 AM, Soong Jiaxin <jiaxinsoong.gmail.com> wrote:
> Hi, my command line was:
>
> MMPBSA.py -O -i _MMPBSA_gb.mdin
This is wrong. _MMPBSA_gb.mdin is a *sander* input file created by
MMPBSA.py to run sander. It is not an MMPBSA.py input file, and attempts
to use it as so will result in an error (since MMPBSA.py recognizes
different input than sander does).
-use-mdins simply means that _MMPBSA_gb.mdin must *exist* -- it will be
used automatically. You still need to provide the same MMPBSA.py input
file you used when you ran the -make-mdins file.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Nov 11 2015 - 05:00:07 PST
