test of a new collective variable coded into CP2K

Sun Tao taosun... at gmail.com
Thu Apr 20 14:56:03 UTC 2017

Dear CP2K users/developers:

I have coded a new collective variable into CP2K, in order to do some 
umbrella sampling. I have implemented the calculation of the CV's value and 
its derivative. The value is already tested and gives correct results. 
However, I am wondering how to test the correctness of the derivative, 
since this is essential if I want to do umbrella sampling simulations.

If you have some experience in implementing CV's in CP2K, I would like to 
know how you tested the correctness of your implementation. I would 
appreciate if you could help me.

Thanks ~

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