Hi Anna,
as far as I know, the current status is that pmemd can not do TI
calculations, this is a situation which will change very soon. The group
of Ross Walker at SDSC has a working pmemd with TI. If you have developer
access to amber13, you may already try out this new functionality.
until then, you will be stuck with sander.MPI...
Thomas
On Tue, January 15, 2013 10:10 am, Anna Bauß 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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>
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Tue Jan 15 2013 - 08:00:04 PST
