[gmx-developers] molecular virial / constraints

[David]

> By the way, there are other, more complicated issues with constraints
> when it comes to pressure control and scaling the system, (which would
> occur with any integration algorithm) as I understand (Michel, you
> could probably explain more!), we should be using the molecular
> virial, as opposed to the atomic virial, and scaling the distance
> between molecular centers, not simply atomic centers.  I'll read up on
> this a little more, but if anybody has looked into this issue more
> carefully, let me know :)
> 
Why is this? Because of constraints? For normal forces the two are
equivalent mathematically, aren't they?


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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