> Concerning Ross' 2nd suggestion "Write a simple script that starts with
> the data for frame 1 and calculates the binding energy, then repeats
> this for frames 1,2 combined, then 1,2,3, then 1 to 4
> etc."
>
> This seems to me very heavy on computer resources. Am I right?
Not really. Assuming you already have all the data, i.e. the actual
simulations have been run (and in the example I give the PBSA calcs done)
then it is really just a case of processing the data multiple times. In the
case of calculating the binding energy for MMPBSA this should be only a few
minutes at most on the average desktop.
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 Sat Jul 07 2012 - 21:30:02 PDT
