[gmx-users] Energy minimalization

T.A.Wassenaar T.A.Wassenaar at rug.nl
Sat Mar 19 09:48:05 CET 2005

Hi Karel,

Lack of convergence itself doesn't need to be a problem 
(check the archives of the user list). However, if you see 
major changes in the structure and/or the potential energy 
is very high or even rising, this usually indicates that 
there's something wrong with the starting structure or the 

Hope it helps,


On Fri, 18 Mar 2005 23:22:39 +0100
  Karel Berka <berka at natur.cuni.cz> wrote:
> Hi all,
> I have a problem with energy minimalization of my 
> It just don't converge (by cg or by steep) and when I 
>visualized my 7 helix
> protein after this step it had just 3 helixes and rest 
>of atoms were diffuzed
> around them.
> What is wrong?
> or What I should look for to reolve this situation?
> I'm undergraduate student.
> Thank you in advance
> Regards
> Karel Berka
> --
> Karel Berka
> ------------------------------
> student of Physical Chemistry
>Faculty of Natural Sciences
> Charles University, Prague
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