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root/group/trunk/OOPSE-3.0/samples/water/ssd-ion/ssdCl.md
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Comparing trunk/OOPSE-3.0/samples/water/ssd-ion/ssdCl.md (file contents):
Revision 2326 by chrisfen, Mon Sep 26 14:27:53 2005 UTC vs.
Revision 2755 by chrisfen, Wed May 17 14:03:15 2006 UTC

# Line 1 | Line 1
1   #include "water.md"
2  
3 – molecule{
4 –  name = "Cl-";
5 –  nAtoms = 1;
6 –  atom[0]{
7 –    type = "Cl-";
8 –    position(0.0, 0.0, 0.0);
9 –  }
10 – }
11 –
12 – molecule{
13 –  name = "Na+";
14 –  nAtoms = 1;
15 –  atom[0]{
16 –    type = "Na+";
17 –    position(0.0, 0.0, 0.0);
18 –  }
19 – }
20 –
21 – nComponents = 2;
3   component{
4    type = "SSD_E";
5    nMol = 500;
# Line 32 | Line 13 | electrostaticSummationMethod = "none"
13  
14   ensemble = NVT;
15   forceField = "DUFF";
16 < electrostaticSummationMethod = "none"
17 < dielectric = 80.0;
16 > electrostaticSummationMethod = "none";
17 > electrostaticScreeningMethod = "undamped";
18 > dampingAlpha = 0.20;
19   cutoffRadius = 10.5;
20   switchingRadius = 8.925;
21  

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