Generating inherent structures of liquids: comparison of local minimization algorithms.
Properties of minima obtained by two different local minimization algorithms, the conjugate gradient and the limited-memory Broyden-Fletcher-Goldfarb-Shanno, are compared for a liquid whose particles interact via a modified Lennard-Jones pair interaction. The average properties of inherent structures obtained by the two minimization procedures are shown to agree within statistical error, though for a given starting configuration the two algorithms may not quench to identical minima.
Chakravarty
Charusita
C
Department of Chemistry, Indian Institute of Technology-Delhi, Hauz Khas, New Delhi 110116, India. charus@chemistry.iitd.ernet.in
Debenedetti
Pablo G
PG
Stillinger
Frank H
FH