Hi Elisa,
To caveat this.
> point. And yes, nmropt=1 will be supported in pmemd.cuda in Amber 12,
> albeit with a potentially significant performance hit.
The performance hit 'should' be mostly temporary. We hope to release a patch
in a few months that will improve the nmropt performance significantly. Also
only nmropt=1 will be supported and within this most options will be
supported except for anything that scales parameters such as changing the
VDW terms. Scaling of TEMP0 and TAUTP will be supported though.
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 Mon Mar 26 2012 - 10:00:02 PDT
