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COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds

Sun, H.·1998·The Journal of Physical Chemistry B

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Abstract

A general all-atom force field for atomistic simulation of common organic molecules, inorganic small molecules, and polymers was developed using state-of-the-art ab initio and empirical parametrization techniques. The valence parameters and atomic partial charges were derived by fitting to ab initio data, and the van der Waals (vdW) parameters were derived by conducting MD simulations of molecular liquids and fitting the simulated cohesive energies and equilibrium densities to experimental data. The combined parametrization procedure significantly improves the quality of a general force field. Validation studies based on large number of isolated molecules, molecular liquids and molecular crystals, representing 28 molecular classes, show that the present force field enables accurate and simultaneous prediction of structural, conformational, vibrational, and thermophysical properties for a broad range of molecules in isolation and in condensed phases. Detailed results of the parametrization and validation for alkane and benzene compounds are presented.

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Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945

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Authors: Sun, H.
Venue: The Journal of Physical Chemistry B
Publisher: American Chemical Society (ACS)
Published: 1998-08-29
Volume: 102
Issue: 38
Pages: 7338-7364
ISSN: 1520-5207 (ISSN-L)
1520-6106
DOI: 10.1021/jp980939v
OpenAlex: W2091654157
Cited by: 6,001
References: 1
FWCI: 13.78
Type: journal article
Language: en
Open access: closed

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COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds

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