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Fixman, M., Classical statistical mechanics and constraints: A theorem and applications to polymers., Proc. Nat. Acad. Sci. 71, 3050--53, 1974.

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Integration Methods for Molecular Dynamics - Leimkuhler, Reich, Skeel (1994)   (3 citations)  (Correct)

....by equipartition of energy, we have [31] h p T 1 g q M Gamma1 g T q p 1 2 i ff m 2 ffi; where m is the number of constraints. Thus the force term h r q 2 p T 1 g q M Gamma1 g T q p 1 2 i ff is not necessarily small even in the limit ffl 0. It has been pointed out before [14] that the appropriate correction to the constrained dynamics (15) is given by the Fixman potential V F = ffi 2 ln det g q M Gamma1 g T q : 21) Thus an O(ffl) approximation to the correct smoothed dynamics of (10) is given by the modified constrained equations d dt Q = M Gamma1 P; d dt ....

Fixman, M., Classical statistical mechanics and constraints: A theorem and applications to polymers., Proc. Nat. Acad. Sci. 71, 3050--53, 1974.


Integration Methods for Molecular Dynamics - Leimkuhler, Reich, Skeel (1996)   (3 citations)  (Correct)

....by equipartition of energy, we have [31] h p T 1 g q M Gamma1 g T q p 1 2 i ff m 2 ffi; where m is the number of constraints. Thus the force term h r q 2 p T 1 g q M Gamma1 g T q p 1 2 i ff is not necessarily small even in the limit ffl 0. It has been pointed out before [14] that the appropriate correction to the constrained dynamics (15) is given by the Fixman potential V F = ffi 2 ln det g q M Gamma1 g T q : 21) Thus an O(ffl) approximation to the correct smoothed dynamics of (10) is given by the modified constrained equations d dt Q = M Gamma1 P; d dt P ....

Fixman, M., Classical statistical mechanics and constraints: A theorem and applications to polymers., Proc. Nat. Acad. Sci. 71, 3050--53, 1974.

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