Daresbury Laboratory

Daresbury, Warrington, Cheshire,

UK, WA4 4AD

Subjects of collaboration

• DL_POLY molecular simulation package and its application
• Development of highly vectorized codes for MD simulations
• Material science (clusters, biopolymers, ionic systems)

Publications

1. W.Smith and K.Kholmurodov, The Molecular Simulation Package DL_POLY. Newsletter of Molecular Society of Japan (2001).
2. K.Kholmurodov, W.Smith, K.Yasuoka, and T.Ebisuzaki. Tuning DL_POLY for Vector Computers, (This work is part of a UK-Japan agreement to develop applications for high-performance computers.) HPCProfile (The National Publication for High-Performance Computing Applications and Techniques) Eds. R.J.Allan, D.J.Laff and M.F.Guest Issue 24, 12/1999
3. CCP5 Annual Meeting 1999 "Simulating Clusters and Interfaces", Birmingham, 6-8th September 1999, UK.
4. K.Kholmurodov, W.Smith, K.Yasuoka, and T.Ebisuzaki. A highly vectorised "link-cell" FORTRAN code for the DL_POLY molecular dynamics simulation package, RIKEN Review, No.25, November, 1999, pp.87-88.
5. K. Kholmurodov, W. Smith, K. Yasuoka, and T. Ebisuzaki, A Highly Vectorised "Link-Cell" FORTRAN Code for the DL_POLY Molecular Dynamics Simulation Package, Computer Physics Communications, (2000), 125, 167-192.
6. K.Kholmurodov, W.Smith, K.Yasuoka, and T.Ebisuzaki. Some Optimisations of DL_POLY Molecular Dynamics Simulation Code on the Fujitsu VPP700. Proc. High Performance Comput. and Appl., Published by JSPC, Tokyo, Japan, 2000.
7. Kholmurodov, K., Smith, W., Yasuoka, K., Darden, T., and Ebisuzaki, T. A smooth-particle mesh Ewald method for DL_POLY molecular dynamics simulation package on the Fujitsu VPP700. Journal of Computational Chemistry, 21 (13): 1187-1191 , 2000.
8. CFPP - HOKKE'2000 (IPSJ SIGHPC&SIGARC), March 2000, Hokkaido, Japan