The OH stretch vibration of liquid water reveals hydrogen-bond clusters

Physical Chemistry Chemical Physics

Volumn 12, Issue 37, 2010, Pages 11263-11266

  Garrett Roe, Sean ^a   Hamm, Peter ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

WATER;

ARTICLE; CHEMISTRY; HYDROGEN BOND; MOLECULAR DYNAMICS;

HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; WATER;

EID: 77956543843     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c004579a     Document Type: Article

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34. For the molecular dynamics, we use the Gromacs package 33 in the NVT ensemble, with 1019 SPC-water molecules at 300 K at experimental density, using 2 fs time-steps to calculate a 1 ns long trajectory. Long range electrostatic forces are treated with the PME approximation to the Ewald summation
35. These cutoff-angles are somewhat arbitrary, nevertheless, we find that the results of the paper do not depend critically on the exact value of these cut-off angles