[gmx-users] BFGS in NMA calculations?
Mark.Abraham at anu.edu.au
Mon May 28 14:55:30 CEST 2007
Jones de Andrade wrote:
> I was just wondering: am I completelly wrong, or gromacs uses the BFGS
> hessian approximation in order to do normal mode analysis, rather than
> the "real and painfull to analitically second derive potentials" hessian?
Manual, section 3.11
> I'm wondering also if this approximation is as good for NMA as it is for
> minimization procedures.
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