> Here is the notes for this explanation I got:
>
> *"Changing the cutoffs changes the forces between molecules, which are
> used to compute the pressure terms....."*
Yeap... total BS, unless you are using some ancient cutoff approach from the
early 90's instead of PME which nobody in their right mind would do. The VDW
interactions could have a small affect at the cutoff but this is effectively
zero by the time you have reached 10 angstroms. In our experience using PME
and a cutoff of 8 you see no measurable difference moving to 10 or 12
angstroms other than vastly increased computation time.
Short answer: Don't believe everything people tell you unless you can
evaluate that they know what they are talking about. That of course includes
'me' ;-) So I advise you to study the underlying mathematical theory and
make your own conclusions.
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 Fri Jun 15 2012 - 16:00:04 PDT
