[gmx-users] steepest descents converged to machine precision in several steps.

Mark Abraham Mark.Abraham at anu.edu.au
Mon Apr 27 09:24:58 CEST 2009

nitu sharma wrote:
> Dear Mark
>          Thanks for replying. one thing I want to ask i.e can u explain 
> me in brief way why steepest descent converted into machine precision 
> and E.M can't completed total step given in parameter file .
> One thing happen during this i.e even after applying position restrain 
> force constant-100000 ,the protein structure being disturbed .
> Please help me in solving these two problem.

I can't understand what you're asking.

EM is like playing blindfold golf. Even if you know you're in a bunker 
and you know how big the bunker is, you still don't know the direction 
of the green or how hard to swing the club to get the ball onto it.

In some ways EM is harder than golf... if you aren't swinging the club 
hard enough, you won't always know you're still in the same bunker.


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