[gmx-users] Hessian matrix

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Tue Oct 11 14:41:33 CEST 2005

Dear All,

in gromacs, the matrix elements of the Hessian matrix are numerically
calculated by using the finite differentiation method which I think like
this (please correct me if it is wrong)

d^2f/dx^2 = {f(x+dx) - 2f(x) + f(x-dx)}/(2*dx)

I would like to ask if some of you know what is value of the interval dx?

Thanks in advance.


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