scholarly journals 3D Structure Based Atomic Charge Calculation for Molecular Mechanics and Molecular Dynamics Simulations

2001 ◽  
Vol 1 (1) ◽  
pp. 35-40 ◽  
Author(s):  
Tatsuya Nakano ◽  
Tsuguchika Kaminuma ◽  
Masami Uebayasi ◽  
Yoshiro Nakata
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanics ◽  
3D Structure ◽  
Atomic Charge ◽  
Dynamics Simulations

scholarly journals QM/MM description of periodic systems

2015 ◽  
Vol 14 (07) ◽  
pp. 1550054 ◽  
Author(s):  
K. Doll ◽  
T. Jacob
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanics ◽  
Liquid Water ◽  
Three Dimensional ◽  
Water Dimer ◽  
Periodic Systems ◽  
Quantum Mechanical ◽  
Dynamics Simulations

A quantum mechanical molecular mechanics (QM/MM) implementation for periodic systems is reported. This is done for the case of molecules and for systems with two and three-dimensional periodicity, which is suitable to model electrolytes in contact with electrodes. Tests on different water-containing systems, ranging from the water dimer up to liquid water indicate the correctness of the scheme. Furthermore, molecular dynamics simulations are performed, as a possible direction to study realistic systems.

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