TY - JOUR
T1 - Novel numerical method for calculating the pressure tensor in spherical coordinates for molecular systems
AU - Nakamura, Takenobu
AU - Shinoda, Wataru
AU - Ikeshoji, Tamio
N1 - Funding Information:
This research was supported by CREST-JST, KAKENHI (No. 11004604), and the Next Generation Super Computing Project, Nanoscience Program, MEXT, Japan.
PY - 2011/9/7
Y1 - 2011/9/7
N2 - 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.
AB - 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.
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U2 - 10.1063/1.3626410
DO - 10.1063/1.3626410
M3 - Article
C2 - 21913752
AN - SCOPUS:80052805335
SN - 0021-9606
VL - 135
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 9
M1 - 094106
ER -