[gmx-developers] molecular virial / constraints

David spoel at xray.bmc.uu.se
Tue Aug 9 18:30:21 CEST 2005

> 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 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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