[gmx-users] Error in Energy Minimization

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jan 16 13:19:17 CET 2007

Sunny wrote:
> Hi,
> I have the following error when running energy minimization 
> (integrator=steep):
> (similar message occurs serveral times in previous steps as for Step 57)
> ... ... ... ...
> I'd like to know if there is any method to let this EM run.

Probably the problem is with your starting structure. If it's always the 
same atoms that are giving problems, have a look at their initial 
environment. You could try the other minimization algorithms - they may 
fortuitously avoid the problem region.


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