[gmx-users] BFGS in NMA calculations?

Jones de Andrade johannesrs at gmail.com
Mon May 28 10:02:23 CEST 2007


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?

I'm wondering also if this approximation is as good for NMA as it is for
minimization procedures.

Thanks a lot in advance,

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