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TuckermanGroup / PINY

PINY cleanup and new feature integration.
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Degree of freedom is wrong in the present PINY #66

Closed Tang-QingYu closed 10 years ago

Tang-QingYu commented 10 years ago

Classical MD: The degrees of freedom (atm_div) is wrong in the screen output; Therefore, the particle temperature is also wrong. And the old PINY has correct values.

OndrejMarsalek commented 10 years ago

Tang, I fixed a problem with the # of DOFs in pull request #12.

In my testing, it worked fine. Could have introduced a regression, of course. Can you be more specific? Do you see where the problem is?

Tang-QingYu commented 10 years ago

Forgot to add: it happens when bond constraints are used.