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root/group/trunk/OOPSE-4/samples/metals/minimizer/mnm.md
Revision: 3406
Committed: Wed Jun 4 15:38:15 2008 UTC (16 years, 3 months ago) by chuckv
File size: 1171 byte(s)
Log Message:
Added minimizer sample for metal.

File Contents

# User Rev Content
1 chuckv 3406 <OOPSE version=4>
2     <MetaData>
3     #include "water.md"
4     #include "metals.md"
5    
6     component{
7     type = "SSD_E";
8     nMol = 1;
9     }
10     component{
11     type = "Au";
12     nMol = 1;
13     }
14    
15     //minimizer = CG;
16     //minimizerMaxIter = 5000;
17     //minimizerWriteFrq = 1;
18     //minimizerStepSize = 0.1;
19    
20     ensemble = NVT;
21     targetTemp = 10.0;
22     tauThermostat = 1000.0;
23     //tempSet = "true";
24     //thermalTime = 100.0;
25     forceField = "MnM";
26     //electrostaticSummationMethod = "shifted_Force";
27     //dielectric = 80.0;
28     cutoffRadius = 25.0;
29     switchingRadius = 20.0;
30     dt = 1;
31     runTime = 1e4;
32     sampleTime = 10;
33     statusTime = 10;
34    
35     </MetaData>
36     <Snapshot>
37     <FrameData>
38     Time: 10000
39     Hmat: {{ 60, 0, 0 }, { 0, 60, 0 }, { 0, 0, 60 }}
40     Thermostat: 0.136949 , 1115.21
41     Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
42     </FrameData>
43     <StuntDoubles>
44     0 pvqj -2.821584235 -3.45911795 -2.048658245 -1.493914e-03 -9.573049e-04 9.328191e-04 7.128266e-02 -4.725419e-01 8.552692e-01 2.003438e-01 1.633433e-03 -7.549648e-03 5.201663e-04
45     1 pv -5.173054631 -4.490862284 2.929414839 1.366366e-04 8.755717e-05 -8.531764e-05
46     </StuntDoubles>
47     </Snapshot>
48     </OOPSE>