Adventures in Improving the Scaling and Accuracy of a Parallel Molecular Dynamics Program

Keywords

Computer scienceScalabilityComputational scienceParallel computingRange (aeronautics)Molecular dynamicsOperating systemComputational chemistryChemistryMaterials science

Affiliated Institutions

Related Publications

Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation

Pengyu Ren , Jay W. Ponder

A new classical empirical potential is proposed for water. The model uses a polarizable atomic multipole description of electrostatic interactions. Multipoles through the quadru...

2003 The Journal of Physical Chemistry B 1421 citations

Molecular Scale Buckling Mechanics in Individual Aligned Single-Wall Carbon Nanotubes on Elastomeric Substrates

Dahl‐Young Khang , Jianliang Xiao , Coşkun Kocabaş +5 more

We have studied the scaling of controlled nonlinear buckling processes in materials with dimensions in the molecular range (i.e., approximately 1 nm) through experimental and th...

2007 Nano Letters 186 citations

Multiple time-step methods in molecular dynamics

William B. Streett , Dominic J. Tildesley , G. Saville

A new method for molecular dynamics computer simulations, called the multiple time-step (MTS) method, is described, in which two or more time steps of different lengths are used...

1978 Molecular Physics 214 citations

Isothermal molecular dynamics calculations for liquid salts

Leslie V. Woodcock

1971 Chemical Physics Letters 552 citations

Natural bond orbital analysis of near-Hartree–Fock water dimer

Alan E. Reed , Frank Weinhold

We have carried out a natural bond orbital analysis of hydrogen bonding in the water dimer for the near-Hartree–Fock wave function of Popkie, Kistenmacher, and Clementi, extendi...

1983 The Journal of Chemical Physics 2996 citations

Publication Info

Year: 1997
Type: article
Volume: 11
Issue: 3
Pages: 255-278
Citations: 113
Access: Closed

External Links

View on DOI.org

Social Impact

Altmetric

Adventures in Improving the Scaling and Accuracy of a Parallel Molecular Dynamics Program

PlumX Metrics

Social media, news, blog, policy document mentions

Citation Metrics

113

OpenAlex

Cite This

APA Style

                            
                                
                                    Michael F. Crowley, 
                                
                                    Tom Darden, 
                                
                                    Thomas E. Cheatham
                                
                                et al.
                            
                            (1997). 
                            Adventures in Improving the Scaling and Accuracy of a Parallel Molecular Dynamics Program. 
                            The Journal of Supercomputing
                            , 11
                            (3)
                            , 255-278.
                            https://doi.org/10.1023/a:1007907925007
                        

Identifiers

DOI: 10.1023/a:1007907925007