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Get Monte Carlo Vs Molecular Dynamics For Conformational Sampling

HaVen, Connecticut 06520-8107 ReceiVed: March 25, 1996; In Final Form: June 11, 1996X A comparison study has been carried out to test the relative efficiency of Metropolis Monte Carlo and molecular dynamics simulations for conformational sampling. The test case that has been examined is liquid hexane. OPLS potential functions have been used with sampling of external motions and internal angle bending and torsions. The BOSS 3.6 and AMBER 4.0 programs were used to perform the internal-coordinate.

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