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root/group/trunk/OOPSE/samples/water/ssd.bass
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Comparing trunk/OOPSE/samples/water/ssd.bass (file contents):
Revision 612 by gezelter, Tue Jul 15 17:11:11 2003 UTC vs.
Revision 770 by gezelter, Fri Sep 19 14:55:41 2003 UTC

# Line 8 | Line 8 | ensemble = NVE;
8  
9   initialConfig = "./init_ssd.eor";
10  
11 < ensemble = NVE;
11 > ensemble = NPTi;
12   forceField = "DUFF";
13   useReactionField = "false";
14   dielectric = 80.0;
# Line 16 | Line 16 | targetTemp = 300;
16   density = 0.0334;
17  
18   targetTemp = 300;
19 + targetPressure = 1.0;
20  
21 + tauThermostat = 1e3;
22 + tauBarostat = 1e3;
23 +
24   dt = 2.0;
25   runTime = 250000;
26  
27   sampleTime = 1000;
28 < statusTime = 500;
28 > statusTime = 2;

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