TY - JOUR
T1 - Molecular Dynamics Simulation Studies of Liquid Acetonitrile: New Six-Site Model
AU - Grabuleda, Xavier
AU - Jaime, Carlos
AU - Kollman, Peter A.
PY - 2000/7/30
Y1 - 2000/7/30
N2 - Molecular dynamics (MD) simulations are carried out for liquid acetonitrile using a new six-site model for the solvent molecules. The recent force field of Cornell et al. (J Am Chem Soc, 1995, 117, 5179) was used under the RESP approach to obtain the atomic charges. A new flexible all-atom solvent model was achieved whose density, heat of vaporization, and isothermal compressibility values are in good agreement with available experimental data, especially for a generic force field. Radial distribution functions are calculated and discussed to study the liquid structure in detail. © 2000 John Wiley & Sons, Inc.
AB - Molecular dynamics (MD) simulations are carried out for liquid acetonitrile using a new six-site model for the solvent molecules. The recent force field of Cornell et al. (J Am Chem Soc, 1995, 117, 5179) was used under the RESP approach to obtain the atomic charges. A new flexible all-atom solvent model was achieved whose density, heat of vaporization, and isothermal compressibility values are in good agreement with available experimental data, especially for a generic force field. Radial distribution functions are calculated and discussed to study the liquid structure in detail. © 2000 John Wiley & Sons, Inc.
KW - Acetonitrile solvent model
KW - AMBER
KW - Force field
KW - Molecular dynamics simulation
KW - RESP approach
KW - Thermodynamics properties and radial distribution functions
UR - https://www.scopus.com/pages/publications/0001441264
U2 - 10.1002/1096-987X(20000730)21:10<901::AID-JCC7>3.0.CO;2-F
DO - 10.1002/1096-987X(20000730)21:10<901::AID-JCC7>3.0.CO;2-F
M3 - Article
SN - 0192-8651
VL - 21
SP - 901
EP - 908
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 10
ER -