Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces.

DOI10.1016/S0010-4655(02)00456-3zbMath1174.81301MaRDI QIDQ1862427

J. M. Hayes, J. C. Greer

Publication date: 19 March 2003

Published in: Computer Physics Communications (Search for Journal in Brave)

zbMATH Keywords

molecular mechanicsatomistic simulationparameter extractionforcefields

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08)

Related Items (1)

PAROPT

Cites Work

• Optimization by Simulated Annealing
• Equation of State Calculations by Fast Computing Machines

This page was built for publication: Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces.