[gmx-users] Hessian matrix

[Nguyen Hoang Phuong]

> It's 10*sqrt(GMX_REAL_EPS), where GMX_REAL_EPS is the tolerance in
> the current precision.
>
> Cheers,
>
> ERik
I see. What exactly is it? in nm?

Phuong



>
> On Oct 11, 2005, at 2:41 PM, Nguyen Hoang Phuong wrote:
>
> >
> > 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.
> >
> > Phuong
> >
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>
> -----------------------------------------------------------
> Erik Lindahl  <lindahl at sbc.su.se>
> Assistant Professor, Stockholm Bioinformatics Center
> Stockholm University, SE 106 91 Stockholm
> Phone: +46 8 5537 8564     Fax: +46 8 5537 8214
>
>
>
>
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