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root/OpenMD/branches/development/samples/water/dimer/ssd.md
Revision: 527
Committed: Thu May 12 19:43:48 2005 UTC (20 years, 2 months ago) by chrisfen
Original Path: trunk/samples/water/dimer/ssd.md
File size: 472 byte(s)
Log Message:
Couple of changes for TAP water.  Need to parametrize.

File Contents

# User Rev Content
1 gezelter 408 #include "water.md"
2    
3     nComponents = 1;
4     component{
5     type = "SSD_E";
6     nMol = 2;
7     }
8    
9     initialConfig = "./ssd.in";
10    
11    
12 chrisfen 527 ensemble = NVT;
13 gezelter 408 forceField = "WATER";
14     useReactionField = "false";
15     dielectric = 80.0;
16     cutoffRadius = 9.0;
17     switchingRadius = 7.8;
18    
19     density = 0.0334;
20    
21     targetTemp = 0.001;
22     targetPressure = 1.0;
23    
24     tauThermostat = 1e4;
25     tauBarostat = 1e4;
26    
27     dt = 1.0;
28 chrisfen 527 runTime = 1e3;
29 gezelter 408
30     sampleTime = 1e2;
31     statusTime = 10;
32     useInitialTime = "false";
33     useInitialExtendedSystemState = "false";