CG vs BFGS optimizer

[Tobias Kraemer]

Dear Matthias,


thanks for your quick response. This clarifies a lot about the optimizer. 
Admittedly, 500 odd atoms is not a large system 
on this scale then. Thanks also for pointing out LBFGS to me. 
I will play around with the output format, VMD is installed on my machine, 
and I have worked with it. I will give it a try.


Thanks so much


Best

Tobias
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