[gmx-users] Hessian Matrix Order

Command Line g4commandline at gmail.com
Thu Jun 18 21:59:24 CEST 2015


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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