Hi Massimiliano,
> I am wondering if there is any way to perform umbrella sampling
> calculations
> using the GPU computing in Amber11, as the option "nmropt=1" is
> not allowed yet.
>
> Thank you in advance.
NMROPT=1 is supported with the GPU code in AMBER 12 which was released last
month. You can find details here:
http://ambermd.org/#Amber12
I apologize that the GPU page (
http://ambermd.org/gpus/) has not been
updated for AMBER 12 yet. I will update it shortly once I get through my
current TODO list.
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Wed May 02 2012 - 06:30:02 PDT
