Hi,
On Fri, Mar 7, 2014 at 12:32 PM, Ahmed Ayoub <atayoub.ualberta.ca> wrote:
> and the MMPBSA.py I'm using is a relatively new one. I made sure of that by
> running cpptraj from the new AmberTools build and it was unable to read the
> number of frames.
>
This is odd, there should be no version incompatibilities with trajectory
formats for any version of cpptraj since the trajectory formats have not
changed. Can you give me the exact cpptraj input and output for the old and
new versions?
-Dan
> The workaround was to save the coordinates once more using the new build
> cpptraj so that it can be understood by the new MMPBSA.py.
>
> Thanks for your help.
>
> Ahmed Ayoub
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>
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
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Received on Fri Mar 07 2014 - 12:30:02 PST
