Dear AMBER community,
I am slightly confused about the use of sander or pmemd for TI
calculations. I am currently doing TI calculations with sander.MPI. As
we now have an CPU/GPU-setup available, I would like to do the
calculations on this machine. What I understood is that pmemd is the
sander version made for cuda. What I could't find out is if pmemd in
Amber12 is able to do TI calculations, and if yes, how.
All kind of helpful cemments would be highly appreciated.
thank you,
Anna
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Received on Tue Jan 15 2013 - 07:30:03 PST
