[gmx-users] Re,problem with EM

Ali Alizadeh ali.alizadehmojarad at gmail.com
Tue Nov 20 19:04:03 CET 2012

Dear Justin

Thank you for the quick reply

> Dear All users
> I want my energy minimization of my system is converged to considered
> value, when i do it,
> It is converged because it reachs to Fmax and i see this message :
> Steepest Descents converged to Fmax < 10 in 31702 steps
> Potential Energy  = -1.6531438e+03
> Maximum force     =  9.8014317e+00 on atom 162
> Norm of force     =  2.9060462e+00
> my result:
> http://alichemical.persiangig.com/document/em.jpg
> When i represent profile of potential energy by g_energy, i can't see
> my considered results,
> I should reach this result that this link is related to it,
> http://alichemical.persiangig.com/document/11.jpg

>That's right, I knew it but in your opinion, How can i get same
> result, What's the value of emtol for my system?
Justin wrote:
     If you want to reproduce the results of an MD trajectory, you
need to be doing
     MD, not EM.


I do not know my emtol value, How can i determine it?


Ali Alizadeh

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