Contributors

J. W. Caldwell, P.A. Kollman
Department of Pharmaceutical Chemistry, University of California San Francisco

Reference

J. W. Caldwell,P. A. Kollman
J. Phys. Chem. 1995,99,6208
STRUCTURE AND PROPERTIES OF NEAT LIQUIDS USING NONADDITIVE MOLECULAR-DYNAMICS - WATER, METHANOL, AND N-METHYLACETAMIDE
We present the first nonadditive molecular dynamics simulation of organic liquids, studying the structure and energetics of methanol and N-methylacetamide. Beginning with an additive potential that reproduces the structure and energetics of these liquids quite well, we have shown that one can simply reduce the atomic charges by a scale factor in the range of 0.88-0.90 and add isotropic atomic polarizabilities to create nonadditive models that also quite accurately reproduce the structures and energies of these liquids. Thus, we have a clear pathway for the general inclusion of nonadditive effects for organic and biological molecules.

Comments

all-atom N-methyl acetamide solvent box of 125 molecules

all-atom methanol solvent box of 125 molecules

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Last modified Mon Jan 20 09:00:39 GMT 2003