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 ~
Tao
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