Document Detail


Novel numerical method for calculating the pressure tensor in spherical coordinates for molecular systems.
MedLine Citation:
PMID:  21913752     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
We propose a novel method for computing the pressure tensor along the radial axis of a molecular system with spherical symmetry. The proposed method uses the slice averaged pressure to improve the numerical stability and precision significantly. Simplified expressions of the local pressure are derived for a conventional molecular force field including non-bond, bond stretching, angle bending, and torsion interactions; these expressions are advantageous in terms of the computational cost. We also discuss an algorithm to avoid numerical singularity. Finally, the method is successfully applied to three different molecular systems, i.e., a water droplet in oil, a spherical micelle, and a liposome.
Authors:
Takenobu Nakamura; Wataru Shinoda; Tamio Ikeshoji
Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  135     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2011 Sep 
Date Detail:
Created Date:  2011-09-14     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  094106     Citation Subset:  IM    
Affiliation:
Nanosystem Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST), Central-2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, JapanCREST, Japan Science and Technology Agency (JST), 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, JapanAdvanced Institute for Materials Research (WPI-AIMR), Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8579, Japan.
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