分子动力学模拟实例扩散系数.pptVIP

MSD Expand the Dynamic node and select Mean squared displacement You must specify which document you want to perform the analysis on. A logical trajectory document consists of one or more trajectories so you will use this to specify your trajectory document On the Discover Analysis dialog, select oxygen from the Choose sets dropdown list. Click the Analyze button and close the dialog. 6. To export data and calculate the diffusivity The final part of this tutorial involves the use of an external spreadsheet or charting package. You will use it to check whether the calculation of the mean sq