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【求助】有没有做过SMD?
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2.4. Steered Molecular Dynamics. An MD simulation approximates the motion of atoms in a system of molecules over short intervals of simulated time, typically in the order of picoseconds to nanoseconds. By adding additional restraints, a simulation may be steered to observe the possibility of particular behaviors or to eliminate others over shorter time scales. From this idea, there is increasing interest in SMD, in which external forces or restraints are added to the system in order to study behaviors that might take too long to appear, or to appear often enough, in an unrestrained MD simulation. Such simulations have been widely used to investigate the dynamic behavior of biological systems ranging from identification of ligand binding pathways33–36 to the identification of intermediates of unfolding process.37–39 做过的能不能教我做一下。留个QQ号好吗？ [ Last edited by zzgyb on 2008-10-16 at 17:14 ] |
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SMD 是一种方法，可以用不同的软件实现，比如NAMD。 欢迎到分子模拟论坛NAMD 版来看看 http://www.mdbbs.org/forum-69-1.html In this section you will learn how to use Steered Molecular Dynamics (SMD). In particular, you will explore elastic properties and unfolding pathways while becoming accustomed to constant velocity and constant force SMD simulations performed by NAMD. |
2楼2008-10-16 19:42:57