Document Detail


Comment on "Efficient stress relaxation in molecular dynamics simulations of semiflexible n-alkanes".
MedLine Citation:
PMID:  11308615     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
Contrary to the findings of Mülders, Toxvaerd, and Kneller [Phys. Rev. E 58, 6766 (1998)] (MTK), we are unable to discern any difference in the behavior of long chain alkanes simulated by molecular dynamics at constant pressure using either atomic or molecular scaling schemes. This result confirms our previous study [M. Marchi and P. Procacci, J. Chem. Phys. 109, 5194 (1998)] on hydrated proteins published at the same time as the MTK's paper. This Comment indicates that errors in the calculation of the pressure tensor might be responsible for at least a part of the MTKs results.
Authors:
M Marchi; P Procacci
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Publication Detail:
Type:  Letter     Date:  2001-01-23
Journal Detail:
Title:  Physical review. E, Statistical, nonlinear, and soft matter physics     Volume:  63     ISSN:  1539-3755     ISO Abbreviation:  Phys Rev E Stat Nonlin Soft Matter Phys     Publication Date:  2001 Feb 
Date Detail:
Created Date:  2001-04-19     Completed Date:  2003-12-05     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101136452     Medline TA:  Phys Rev E Stat Nonlin Soft Matter Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  028701; author reply 028702     Citation Subset:  -    
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