Hey Tom and Ross,
thank you for the quick reply!
Greetings, Anna
Am 15.01.2013 16:41, schrieb Ross Walker:
> 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 Wed Jan 16 2013 - 00:30:02 PST
