Sampling Phase Space by a Combined QM/MM ab Initio Car−Parrinello Molecular Dynamics Method with Different (Multiple) Time Steps in the Quantum Mechanical (QM) and Molecular Mechanical (MM) Domains

Quantum Mechanical ◽

Multiple Time ◽

Lecture Notes in Computer Science - Applied Parallel Computing Computations in Physics, Chemistry and Engineering Science ◽

Parallelization of ab initio molecular dynamics method

10.1007/3-540-60902-4_57 ◽

1996 ◽

pp. 540-549

Author(s):

T. Yamasaki

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ground-state geometries and stability of Na $\mathsf{_n}$ Mg $\mathsf{(n=1\mbox{--}12)}$ clusters using ab initio molecular dynamics method

The European Physical Journal D ◽

10.1007/s100530050334 ◽

1999 ◽

Vol 6 (4) ◽

pp. 495-500 ◽

Cited By ~ 13

Author(s):

Ajeeta Dhavale ◽

D.G. Kanhere ◽

C. Majumder ◽

G.P. Das

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ground State ◽

Ab Initio Materials Science and Engineering using the Molecular Dynamics Method for Total Energy Pseudopotential Calculations

Molecular Simulation ◽

10.1080/08927028908021966 ◽

1989 ◽

Vol 4 (1-3) ◽

pp. 79-94 ◽

Cited By ~ 7

Author(s):

M. C. Payne ◽

E. Tarnow ◽

P. D. Bristowe ◽

J. D. Joannopoulos

Keyword(s):

Molecular Dynamics ◽

Total Energy ◽

Ab Initio ◽

Materials Science ◽

Science And Engineering ◽

Pseudopotential Calculations ◽

Materials Science And Engineering ◽

A multicanonical ab initio molecular dynamics method: Application to conformation sampling of alanine tripeptide

Chemical Physics Letters ◽

10.1016/j.cplett.2006.10.080 ◽

2006 ◽

Vol 432 (1-3) ◽

pp. 306-312 ◽

Cited By ~ 7

Author(s):

Ryota Jono ◽

Kentaro Shimizu ◽

Tohru Terada

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Multiple program/multiple data molecular dynamics method with multiple time step integrator for large biological systems

Journal of Computational Chemistry ◽

10.1002/jcc.24511 ◽

2016 ◽

Vol 38 (16) ◽

pp. 1410-1418 ◽

Cited By ~ 3

Author(s):

Jaewoon Jung ◽

Yuji Sugita

Keyword(s):

Molecular Dynamics ◽

Biological Systems ◽

Multiple Time ◽

Time Step ◽

Multiple Data ◽

Multiple Time Step ◽

Fine-grained parallelization of the Car-Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer

IBM Journal of Research and Development ◽

10.1147/rd.521.0159 ◽

2008 ◽

Vol 52 (1.2) ◽

pp. 159-175 ◽

Cited By ~ 30

Author(s):

E. Bohm ◽

A. Bhatele ◽

L. V. Kale ◽

M. E. Tuckerman ◽

S. Kumar ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Fine Grained ◽

Blue Gene ◽

An ab initio molecular dynamics method for cocrystal prediction: validation of the approach

CrystEngComm ◽

10.1039/c9ce01436e ◽

2019 ◽

Vol 21 (47) ◽

pp. 7233-7248 ◽

Cited By ~ 6

Author(s):

Harsh Barua ◽

Anilkumar Gunnam ◽

Balvant Yadav ◽

Ashwini Nangia ◽

Nalini R. Shastri

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Experimental Results ◽

Cocrystal formation prediction by ab initio molecular dynamics and validation based on the experimental results of 145 coformers for six drugs.

An improvement in quantum mechanical description of solute-solvent interactions in condensed systems via the number-adaptive multiscale quantum mechanical/molecular mechanical-molecular dynamics method: Application to zwitterionic glycine in aqueous solution

The Journal of Chemical Physics ◽

10.1063/1.4732307 ◽

2012 ◽

Vol 137 (2) ◽

pp. 024501 ◽

Cited By ~ 20

Author(s):

Norio Takenaka ◽

Yukichi Kitamura ◽

Yoshiyuki Koyano ◽

Masataka Nagaoka

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Quantum Mechanical ◽

Solvent Interactions ◽

Mechanical Description ◽

Quantum Mechanical Description ◽

Condensed Systems ◽

An improved interatomic potential function for thermoelectric Mg2Si: A combination study of ab-initio and molecular dynamics method

Computational Materials Science ◽

10.1016/j.commatsci.2018.02.056 ◽

2018 ◽

Vol 149 ◽

pp. 49-56 ◽

Cited By ~ 3

Author(s):

Rui Yu ◽

Guo-dong Li ◽

Xiang Guo ◽

Kang-qing Deng ◽

Ai-min Pang ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Potential Function ◽

Interatomic Potential ◽

Combination Study ◽

Using the Ab Initio Molecular Dynamics Method for Simulating the Peculiarities in the Temperature Dependence of Liquid Bismuth Properties

Doklady Physics ◽

10.1134/s1028335818030047 ◽

2018 ◽

Vol 63 (3) ◽

pp. 108-112

Author(s):

A. A. Yuryev ◽

B. R. Gelchinski ◽

N. A. Vatolin

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Temperature Dependence ◽

Liquid Bismuth ◽