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mikebsully's bookmarks matching tag DL_POLY
 
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DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism
dx.doi.org
Ilian T. Todorov, William Smith, Kostya Trachenko and Martin T. Dove
Posted by mikebsully to HPC molecular dynamics DL_POLY on Thu Jun 22 2006 at 02:18 UTC | info | related
 
QM/MM modelling of the TS-1 catalyst using HPCx
dx.doi.org
Judy To, Paul Sherwood, Alexey A. Sokol, Ian J. Bush, C. Richard A. Catlow, Huub J. J. van Dam, Samuel A. French and Martyn F. Guest
Posted by mikebsully to DL_POLY qmmm HPC on Thu Jun 22 2006 at 02:17 UTC | info | related
 
CLRC Computational Science and Engineering Department - Molecular Simulation
www.cse.clrc.ac.uk
I wrote a simple python script his2xyz.ps to convert the HISTORY file to a multi-frame XYZ movie file.
Posted by mikebsully to DL_POLY on Wed Jan 11 2006 at 10:33 UTC | info | related
 
DL_POLY Manual
www.cse.clrc.ac.uk
Posted by mikebsully to DL_POLY on Thu Nov 17 2005 at 02:49 UTC | info | related
 
DL_POLY
www.cse.clrc.ac.uk
Posted by mikebsully to molecular dynamics DL_POLY on Tue Sep 20 2005 at 04:19 UTC | info | related

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