ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
We present methodology (HBFF/SVD) for optimizing the form and parameters of force fields (FF) for molecular dynamics simulations through utilizing information about properties such as the geometry, Hessian, polarizability, stress (crystals), and elastic constants (crystals). This method is based on singular value decomposition (SVD) of the Jacobian describing the partial derivatives in various properties with respect to FF parameters. HBFF/SVD is effective for optimizing the parameters for accurate FFs of organic, inorganic, and transition metal compounds. In addition it provides information on the validity of the functional form of the FF for describing the properties of interest. This method is illustrated by application to organic molecules (CH2O, C2H4, C4H6, C6H8, C6H6, and naphthalene) and inorganic molecules (Cl2CrO2 and Cl2MoO2). © 1996 American Institute of Physics.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.471112
Permalink