On Sun, Dec 29, 2013 at 8:21 PM, dongying0512 <dongying0512.126.com> wrote:
> Hi Jason,
> Thank you very much for your reply. I applied all updates and recompiled
> AmberTools 13 and I still got the same problem. All of the input files and
> results are attached here and I'm sure you can reproduce the error.
>
OK, I could reproduce the error. How did you get your topology files?
They look like they have been created with chamber, but maybe you changed
CTITLE to TITLE at the top?
Chamber files cannot be used with ante-MMPBSA.py (and simply changing
CTITLE to TITLE at the top will result in broken topology files being
created with ante-MMPBSA.py). By changing CTITLE to TITLE, you have
tricked MMPBSA.py into thinking it has a 'normal' topology file. Ergo, it
does not know to expect the CHARMM potential terms.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jan 09 2014 - 12:00:02 PST
