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root/group/trunk/OOPSE-4/samples/bond-order/surface_icosahedron.md
Revision: 3130
Committed: Tue May 1 17:59:04 2007 UTC (17 years, 2 months ago) by chuckv
File size: 1509 byte(s)
Log Message:
Added md file for half of a icosahedron.

File Contents

# User Rev Content
1 chuckv 3130 <OOPSE version=4>
2     <MetaData>
3     #include "metals.md"
4    
5    
6     component{
7     type = "Cu";
8     nMol = 1;
9     }
10    
11     component{
12     type = "Ag";
13     nMol = 6;
14     }
15    
16    
17    
18     forceField = "SC";
19     forceFieldFileName = "SuttonChen.QSC.frc";
20     targetTemp = 300.0;
21    
22    
23     ensemble = "LANGEVINDYNAMICS";
24     langevinBufferRadius = 18.0;
25     frozenBufferRadius = 30.0;
26     viscosity=0.00890;
27    
28     dt = 4.0;
29     runTime = 1.5e6;
30    
31     usePeriodicBoundaryConditions = "false";
32    
33     sampleTime = 10000.0;
34     statusTime = 1000.0;
35     thermalTime = 20.0;
36     tempSet = "false";
37     </MetaData>
38     <Snapshot>
39     <FrameData>
40     Time: 1000000
41     Hmat: {{ 30.85, 0, 0 }, { 0, 30.85, 0 }, { 0, 0, 30.85 }}
42     Thermostat: 0 , 0
43     Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
44     </FrameData>
45     <StuntDoubles>
46     0 pv 0 0 0 0 0 0
47     1 pv 2.9523197345150907 2.14498584339471 -1.8246339415873922 0 0 0
48     2 pv -1.1276857929276987 3.47066 -1.8246339415873922 0 0 0
49     3 pv -3.6492678831747845 0 -1.8246339415873922 0 0 0
50     4 pv -1.1276857929276987 -3.47066 -1.8246339415873922 0 0 0
51     5 pv 2.9523197345150907 -2.14498584339471 -1.8246339415873922 0 0 0
52     6 pv 0 0 -4.08000552744279 0 0 0
53     </StuntDoubles>
54     </Snapshot>
55     </OOPSE>