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arXiv · cond-mat/9609097

Design of Force Fields from Data at Finite Temperature

J. M. Deutsch·Tanya Kurosky
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Abstract

We investigate the problem of how to obtain the force field between atoms of an experimentally determined structure. We show how this problem can be efficiently solved, even at finite temperature, where the position of the atoms differs substantially from the ground state. We apply our method to systems modeling proteins and demonstrate that the correct potentials can be recovered even in the presence of thermal noise.

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J. M. Deutsch, Tanya Kurosky. 1996-09-11. Design of Force Fields from Data at Finite Temperature. https://doi.org/10.1103/physreve.56.4553

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