[gmx-users] Hessian Matrix Order

[Tsjerk Wassenaar]

Hi Eugen,

It's indeed x1,y1,z1,x2,y2,z2,...,xN,yN,zN

Cheers,

Tsjerk

On Thu, Jun 18, 2015 at 9:59 PM, Command Line <g4commandline at gmail.com>
wrote:

> Hi, Does some know the exact order of the hessian matrix elements?
> There are 3N x 3N elements, which match up with the N atoms.
> But I'm not sure how the x, y, z elements are ordered. I guess it is
> x1,y1,z1,x2,y2,z2,...xn,yn,zn; but I haven't seen any confirmation of this.
> It could also be x1,x2,..,xn,y1,y2,...yn,z1,...zn or something else. If
> someone knows, I would be glad to hear about it. Thanks Eugen
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-- 
Tsjerk A. Wassenaar, Ph.D.