Hi Dave
> I have 3 simple questions (tried searching for this already and asked
> around, no one is absolutely sure about this):
>
> 1) Are results from pmemd and sander comparable?
Yes, perfectly comparable.
> 2) Is it acceptable to run a single simulation with different versions
> of AMBER (e.g. at 200 ns switch from Amber 9 to Amber 11)?
Yes. Although if you go to far back the file formats can change a little.
> 3) Is it acceptable to switch from SANDER to PMEMD in the middle of a
> simulation? I did this a few days ago, and it looks fine. I just
> would like to be sure.
Yes.
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 Tue Jan 11 2011 - 13:00:05 PST
