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peerlesszjh新虫 (小有名气)
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[求助]
用forcite板块儿可以模拟哪些性质阿?怎么算阿?? 已有1人参与
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| 用forcite板块儿可以模拟哪些性质阿?怎么算阿?? |
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参见 MS-->help-->help topics-->Forcite--> Dialog in Forcite-->Forcite Analysis dialog The Forcite Analysis dialog allows you to analyze .trj, .arc, and .his trajectory files (presented in the Project Explorer as .xtd files) generated by simulation tools, such as Forcite, Discover, and DMol3. In addition, you can use the Forcite Analysis dialog to analyze 3D Atomistic documents (.xsd files), although not all the properties are available in such cases. A grid containing properties that may be analyzed is displayed at the top of the dialog. The grid has 2 columns: Analysis: Displays the names of the properties that may be analyzed. Category: Displays the category that each property belongs to. The categories are Dynamic, Other, Statistics, and Structural. Click on either heading in the list to sort the entries alphanumerically on that heading. Click again to toggle the sort order between descending and ascending. An arrow to the right of the column heading indicates that the results are sorted. An up-arrow indicates ascending order and a down-arrow indicates descending order. Select the property you wish to analyze from the grid. Options relating to analysis of that property are displayed at the bottom of the dialog. The options for each property are described in the following topics: Angle distribution Cell parameters Concentration profile Density Density field Dipole autocorrelation function Fluctuation properties Hamiltonian Length distribution Mean square displacement Potential energy components Pressure Radial distribution function Radius of gyration Rotational time correlation function Scattering Space-time correlation function Spatial orientation correlation function Stress autocorrelation function Temperature Temperature profile Torsion distribution Total kinetic energy Velocity autocorrelation function Velocity profile View data in a study table Trajectory specification dialog |
2楼2014-04-18 15:56:14