- Volume 15 Issue 10
A series of aliphatic hydrocarbons, methane to hexane in the liquid state, are modeled with the molecular mechanical potential parameters treating all hydrogen degrees of freedom explicitly. Thermodynamic properties (heat capacities and heats of vaporization) are calculated from relatively short (20ps) molecular dynamics trajectories. The liquid state structures are also examined through various radial distribution functions. Molecular dynamics simulations reproduce experimentally measured properties within a few percent errors, thus indicate that the present set of all-hydrogen parameters is suitable for simulating macromolecular systems in bulk.
- Protiens-A Theoretical Persperctive of Dynamics, Structure, and Thermodynamics Brooks, C. L. III;Karplus, M.;Pettitt, B. M.
- J. Chem. Phys. v.77 Sandler, S. I.;Lombardo, M. G.;Wong, D. S.-H.;Habenschuss, A.;Narten, A. H.
- J. Am. Chem. Soc. v.106 Jorgensen, W. L.;Madura, J. D.;Swenson, C. J.
- CHARMM Developer's Meeting; CHAEMM c22 Release Note
- Computer Simulation of Liquids Allen, M. P.;Tildesley, D. J.
- Selected Values of Physical and Thermodynamic Properties of Hydrocarbons and Related Compounds American Petroleum Institute Research Project 44
- J. Am. Chem. Soc. v.103 Jorgensen, W. L.;Binning. R. C. Jr.;Bigot, B.;Jorgensen, W. L.
- J. Chem. Phys. v.74 Habenschuss, A.;Johnson, E.;Narten, A. H.
- Physical Constants of Hydrocarbon ASTM Technical Publication No. 109A
- J. Comp. Chem. v.4 Brooks, B. R.;Bruccoleri, R. E.;Olafson, B. D.;States, D. J.;Swaminathan, S.;Karplus, M.