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peerlesszjh

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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

用forcite板块儿可以模拟哪些性质阿?怎么算阿??
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月只蓝

主管区长 (职业作家)

【答案】应助回帖

感谢参与,应助指数 +1
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
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2楼2014-04-18 15:56:14
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