Parallel version of a Quantum Classical Molecular Dynamics code for complex molecular and biomolecular systems

被引：0
作者：
Bala, P
Clark, T
Grochowski, P
Lesyng, B
McCammon, JA
机构：
[1] Warsaw Univ, Interdisciplinary Ctr Math & Computat Modelling, PL-02106 Warsaw, Poland
[2] Nicholas Copernicus Univ, Inst Phys, PL-87100 Torun, Poland
[3] Nichols Res Corp, SCT, Wright Patterson AFB, OH 45433 USA
[4] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA
[5] Univ Calif San Diego, Dept Pharmacol, La Jolla, CA 92093 USA
来源：
RECENT ADVANCES IN PARALLEL VIRTUAL MACHINE AND MESSAGE PASSING INTERFACE | 1997年 / 1332卷
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D O I：
暂无
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
A Quantum-Classical Molecular Dynamics model (QCMD) and its parallel version are presented. PFortran and MPI were used in the parallelization process. The code was tested on Gray T3D and Gray T3E computers. The execution time scales almost linearly with the number of processors, which ensures the high efficiency of the presented method.
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页码：409 / 416
页数：8
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