Dear Anna,
PMEMD (CPU or GPU) from AMBER 12 does not currently support TI
calculations, you have to use sander unfortunately. AMBER 13 will support
TI, at the very least in PMEMD on CPU but I hope to have it running on
GPUs as well. Until then though you will need to stick to Sander.
All the best
Ross
On 1/15/13 7:10 AM, "Anna Bauß" <anna.bauss.physchem.uni-freiburg.de>
wrote:
>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 - 08:00:04 PST
