Note: A new truncation correction for the configurational temperature extends its applicability to interaction potentials with a discontinuous force.
J Chem Phys
; 144(5): 056101, 2016 Feb 07.
Article
em En
| MEDLINE
| ID: mdl-26851934
ABSTRACT
We present a simple truncation correction for the configurational temperature which, unlike previous corrections, works even at low truncation values for the shifted and truncated Lennard-Jones potential. The success of the new correction suggests that the expression for the configurational temperature is valid also for interaction potentials with a discontinuous force, given that the discontinuity is properly accounted for.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2016
Tipo de documento:
Article
País de afiliação:
Noruega