Implementation of a symplectic multiple-time-step molecular dynamics algorithm, based on the united-residue mesoscopic potential energy function

2006 ◽  
Vol 125 (20) ◽  
pp. 204107 ◽  
Author(s):  
Franciszek Rakowski ◽  
Paweł Grochowski ◽  
Bogdan Lesyng ◽  
Adam Liwo ◽  
Harold A. Scheraga
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Energy Function ◽  
Potential Energy Function ◽  
Multiple Time ◽  
Time Step ◽  
Multiple Time Step

ON THE STRUCTURAL AND ENERGETIC FEATURES OF SMALL METAL CLUSTERS: Nin, Cun, Pdn, Ptn, AND Pbn; n=3–13

2004 ◽  
Vol 15 (06) ◽  
pp. 917-930 ◽  
Author(s):  
ZUHEIR EL-BAYYARI ◽  
HÜSEYIN OYMAK ◽  
HATICE KÖKTEN
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Molecular Dynamics Simulations ◽  
Energy Function ◽  
Metal Clusters ◽  
Minimum Energy ◽  
Potential Energy Function ◽  
Empirical Potential ◽  
Dynamics Simulations

Using an empirical potential energy function parametrized for each of the Ni , Cu , Pd , Pt , and Pb systems, minimum-energy structures of Ni n, Cu n, Pd n, Pt n, and Pb n (n=3–13) microclusters have been determined by performing molecular-dynamics simulations. The structural and energetic features of the obtained microclusters have been investigated.

Multiple time-step methods in molecular dynamics

1978 ◽  
Vol 35 (3) ◽  
pp. 639-648 ◽  
Author(s):  
W.B. Streett ◽  
D.J. Tildesley ◽  
G. Saville
Keyword(s):  
Molecular Dynamics ◽  
Multiple Time ◽  
Time Step ◽  
Multiple Time Step

scholarly journals Multiple time step integrators in ab initio molecular dynamics

2014 ◽  
Vol 140 (8) ◽  
pp. 084116 ◽  
Author(s):  
Nathan Luehr ◽  
Thomas E. Markland ◽  
Todd J. Martínez
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Multiple Time ◽  
Time Step ◽  
Multiple Time Step
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