Chong Zheng, J. Andrew McCammon, and Peter G. Wolynes. Quantum simulations of conformation reorganization in the electron transfer reactions of Tuna Cytochrome c. Chemical Physics, 158:261--270, 1991.  Home/Search   Document Not in Database   Summary   Related Articles

....timesteps can be taken resulting in a more efficient computer utilization [23, 26] 3. Save data as appropriate for post analysis. This basic kernel will often be modified or augmented to incorporate more detailed models that represent, for example, polarizability [29] or quantummechanical effects [32]. We now briefly characterize the first two steps of the sequence above, where we distinguish between a certain instance of elements, E , and the corresponding range of possible instances, E . Let X , V, and F represent the set of vectors of Cartesian coordinates, velocities, and forces; let (I; ....

....program, as of any significant software system, modification and maintenance costs are critical considerations. Applicationists, with varying levels of programming experience, routinely need to modify the molecular dynamics program to accommodate new theories, or to add special functionality [29, 32]. This is greatly facilitated by having a recognizable program. 5. As with many parallel applications, we can trade local memory for execution speed. A typical ex appears in the Intel Technology Focus Conference Proceedings, April 1992 6 ample is described Section 4.2, where the replication of ....

Chong Zheng, J. Andrew McCammon, and Peter G. Wolynes. Quantum simulations of conformation reorganization in the electron transfer reactions of Tuna Cytochrome c. Chemical Physics, 158:261--270, 1991.

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