[gmx-users] Notes from Production MD

Mark Abraham mark.j.abraham at gmail.com
Sun May 19 18:34:34 CEST 2013

On Sun, May 19, 2013 at 3:47 PM, vidhya sankar <scvsankar_agr at yahoo.com>wrote:

> Dear Baptiste ,
>                           Thank you for your reply I have checked Nothing
> Wrong in the corresponding atom environments
> also  if is  Bad contacts During Energy Minimization it shows error .BUT
> My EM was successful .

Maybe. EM is a local minimization procedure, not a global cure-all.

> I Think Equilibration is not enough

Your equilibration seems to be crashing, so the question of "enough" does
not arise. Follow a published methodology, and simplify your system until
you learn how to make things work.


> How to check Whether My system is attained equilibrium or Not ?
> Thanks in advance
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