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. Author manuscript; available in PMC: 2013 Sep 1.
Published in final edited form as: Chem Phys Lett. 2012 Sep;547:114–119. doi: 10.1016/j.cplett.2012.07.064

Fig. 4.

Fig. 4

TAMD/OTFP parameterization of a 141-knot effective pair potential: the liquid Argon/Lennard-Jones test case. (A) Value of the pair potential at separation distance 3.4 Å vs time for various values of k. −0.238 kcal/mol is the well-depth of the input LJ potential. “TF” designates a simulation in which TAMD forces were used to update z; for all other simulations, analytical forces were used. (B) Effective pair potential g(r; λ(t)) at various times during the TAMD/OTFP simulation. g is initialized with values from the WCA potential (“0”) and we show here it converges to the LJ potential (black).