[gmx-users] difference between steep and cg

[Tsjerk Wassenaar]

Hi Ming Tang,

See https://en.m.wikipedia.org/wiki/Gradient_descent
It has a further link to CG.

Cheers,

Tsjerk
On Jul 11, 2015 4:10 AM, "Ming Tang" <m21.tang at qut.edu.au> wrote:

> Dear Gromacs experts,
>
> I am quite confused about the difference between the energy minimization
> algorithm steep and cg. According to my experience, MPI is not suitable for
> cg. Sometimes, even if the system has already converged using steep
> algorithm, it can be further minimized if one changes the algorithm to cg.
> However, most of the publications choose to use steep descent algorithm.
> Which one is more accurate? Is cg only suitable for specific analysis like
> normal mode analysis?
>
> Thanks in advance,
>
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