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Comparison of simple potential functions for simulating liquid water
Article
Article
Comparison of simple potential functions for simulating liquid water
William L. Jorgensen; Jayaraman Chandrasekhar; Jeffry D. Madura; Roger Impey; Michael L. Klein · The Journal of Chemical Physics · 1983
Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal–Fowler (BF), SPC,...
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<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations
Article
Article
<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations
Bernard R. Brooks; Robert E. Bruccoleri; Barry D. Olafson; David J. States; S. Swaminathan; Martin Karplus · Journal of Computational Chemistry · 1983
Abstract CHARMM ( C hemistry at HAR vard M acromolecular M echanics) is a highly flexible computer program which uses empirical energy functions to model macromolecular systems. The program can read or model build struct...
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