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Convergence Behavior in Free Energy Simulations

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Pages 185-189 | Received 01 Mar 1990, Accepted 01 May 1990, Published online: 23 Sep 2006

References

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  • Jorgensen , W. L. , Chandrasekhar , J. , Madura , J. D. , Impey , R. W. and Klein , M. L. 1985 . Comparisons of simple potential functions for simulating liquid water . J. Chem. Phys. , 79 : 926 – 935 .
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  • van Gunsteren , W. F. 1989 . “ Methods for calculation of free energies and binding constants: Successes and problems ” . In Computer Simulation of Biomolecular Systems , Edited by: van Gunsteren , W. F. and Weiner , P. K. 27 – 59 . Leiden : ESCOM .
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