[gmx-users] cosine content and nonconverged trajectory

ahmet yıldırım ahmedo047 at gmail.com
Fri Nov 2 13:17:04 CET 2012

Dear users,

The cosine content of the principal components is an effective
indicator for predicting whether or not a trajectory has been
convergent. A high cosine content typically indicates a nonconverged
trajectory (Chapter 5: Normal Modes and Essential Dynamics Steven
Hayward and Bert L. de Groot).
What is a high cosine content? 0.2, 0.5 or 0.7 What is the value?

Thanks in advance
Ahmet Yıldırım

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