TY - JOUR
T1 - On the use of the Verlet neighbor list in molecular dynamics
AU - Chialvo, Ariel A.
AU - Debenedetti, Pablo G.
N1 - Funding Information:
The authors gratefully acknowledge the financial support by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences (Grant DE-FGO2-87ER13714). Calculations were performed on a Cyber 205 machine located at the Florida State University Super- computer Computations Research Institute, which is partially funded by the US Department of Energy, through Contract No. DE-FGO2-85ER2500. P.G.D. gratefully acknowledges the generous support of the Camille and Henry Dreyfus Foundation, through a 1989 Teacher-Scholar Award.
PY - 1990/9
Y1 - 1990/9
N2 - This paper addresses the automatic update of the Verlet neighbor list for use in molecular dynamics simulations. We investigate the effects of density, temperature, time step, system size and molecular geometry upon the optimum neighbor list radius, update frequency, and timing of an explicitly vectorized algorithm. We find agreement between theoretical predictions (according to which the optimum neighbor list radius increases with sample size, temperature and time step, and decreases with density, elongation and number of sites, whereas the speed-up due to the use of neighbor lists increases linearly with sample size and decreases with density) and simulation results.
AB - This paper addresses the automatic update of the Verlet neighbor list for use in molecular dynamics simulations. We investigate the effects of density, temperature, time step, system size and molecular geometry upon the optimum neighbor list radius, update frequency, and timing of an explicitly vectorized algorithm. We find agreement between theoretical predictions (according to which the optimum neighbor list radius increases with sample size, temperature and time step, and decreases with density, elongation and number of sites, whereas the speed-up due to the use of neighbor lists increases linearly with sample size and decreases with density) and simulation results.
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U2 - 10.1016/0010-4655(90)90007-N
DO - 10.1016/0010-4655(90)90007-N
M3 - Article
AN - SCOPUS:0025488439
SN - 0010-4655
VL - 60
SP - 215
EP - 224
JO - Computer Physics Communications
JF - Computer Physics Communications
IS - 2
ER -