[gmx-users] difference between steep and cg

[Ming Tang]

Hi Tsjerk,

This link really helps.

Thank you.

-----Original Message-----
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Tsjerk Wassenaar
Sent: Saturday, 11 July 2015 5:46 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] difference between steep and cg

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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