分子體系模擬應用入門

內(nèi)容概要

作者單位：Laboratoire de Dynamique Moléculaire, Grenoble
內(nèi)容簡介：This book provides a practical introduction to the range of different techniques available for the simulation of molecular systems. The text

書籍目錄

目錄：1. Preliminaries; 2. The coordinate file; 3. Operations on coordinates; 4. The energy function; 5. Setting up the molecular mechanics system; 6. Finding stationary points and reaction paths; 7. Nor

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