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qasd(金币+2,VIP+0):xiexie 3-18 20:17
没人帮我提供，我只有自己再下载个MS4.4 for Windows,然后在Windows上安装好。
运行DPD模块，所有缺省值都不改，直接点run旁边的file保存文件，结果我只找到.Dpd_par文件，就是那个Diblock文本，打开可以看到开头是
*
* Input file for DPD:
*
但找不到.Dpd_con文件。
后来终于在HELP里面找到了两个文件的说明。如下
DPD file formats - DPD_con
The .Dpd_con file is a control file which contains a keyword indicating which type of DPD run to perform. The file has the following format:
simulation
start
To begin a new DPD run, or:
simulation
restart
To restart a previous DPD run.
Note. A .Dpd_con file must be present on the server in order to begin a DPD calculation. If you run a DPD job from the Materials Studio interface, the .Dpd_con file is created and transferred automatically to the server at the beginning of the run.
嘿嘿，简单，直接两行解决。
.Dpd_par 的说明如下：
DPD file formats - DPD_par
The .Dpd_par file is the main input file for a DPD calculation. It contains all the system information, simulation parameters and output options required to control a DPD simulation. The file consists of several comment lines (beginning with *) and keyword sections defining quantities of molecules, bead names, molecule properties, interaction parameters, system parameters and simulation_control settings.
The .Dpd_par file is created when you launch a DPD job, or when you click on the Save Files button on the DPD Job Files dialog.
Under certain circumstances you may wish to edit the parameter file manually before launching a simulation. Any text editor can be used to do this.
Example
Below is a sample DPD input file for a diblock system using the Materials Studio default values.
*
* Input file for DPD:
*
quantities
beads 2
molecules 1
bead
name A
bead
name B
interaction
repulsion A A 25.0000
dissipation A A 4.5000
wallrepulsion A 50.0000
interaction
repulsion B A 40.0000
dissipation B A 4.5000
interaction
repulsion A B 40.0000
dissipation A B 4.5000
interaction
repulsion B B 25.0000
dissipation B B 4.5000
wallrepulsion B 50.0000
molecule
name Diblock
architecture A 4 B 4
system
name DPD
comment Dpd calculation from MatStudio *date: 23-01-2002 11:31:36
temperature 1.0000
grid 10 10 10 1.0000
composition Diblock 1.0000
spring_constant 4.0000
density 3.0000
shear off 0.2000
walls off
rngseed 2120660
simulation_control
time_steps 1000
time_interval 0.0500
status_frame 1
restart_frame 1000
density_frame 20
sample_spacing 1
xyz_frame_multiple 1
running_averages_reset off
The first 3 lines are comments. These are followed by a section which describes the quantities and types of beads, their interactions with other beads and with the walls and the associated dissipations. The next section indicates how the beads are linked to form molecules. The various simulation parameters (cell dimensions, temperature, shear, density, and so forth) come next. Finally, the run lengths and averaging frequencies are specified.
在linux下把前三行应该要用＃注释掉吧。
ok,可以运行了。
输出文件有
DPD.log
Diblock.cor
Diblock.Dpd_diff
Diblock.Dpd_out
Diblock.Dpd_rst
Diblock.prs
Diblock.rho
Diblock.tmp
当然要将.Dpd_par手动修改成自己需要的情况还要研究研究。
[ Last edited by xuanxuan03 on 2009-3-18 at 14:47 ] |
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