Re: [gmx-users] cosine content and nonconverged trajectory

2012-11-02 Thread Justin Lemkul
On 11/2/12 8:17 AM, ahmet yıldırım wrote: 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 Essent

[gmx-users] cosine content and nonconverged trajectory

2012-11-02 Thread ahmet yıldırım
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 Gro