[ViewVC] Diff of: OpenMD/trunk/samples/thermoIntegration/liquid/water.md

Comparing trunk/samples/thermoIntegration/liquid/water.md (file contents):
Revision 790 by tim, Tue Dec 6 16:49:59 2005 UTC vs.
Revision 1009 by chrisfen, Wed Jul 19 12:46:20 2006 UTC

+#define _WATER_MD_
+molecule{
-+
+  name = "Cl-";
-+
-+
+  atom[0]{
-+
+    type = "Cl-";
-+
+    position(0.0, 0.0, 0.0);
-+
+  }
-+
+}
-+
-+
+molecule{
-+
+  name = "Na+";
-+
-+
+  atom[0]{
-+
+    type = "Na+";
-+
+    position(0.0, 0.0, 0.0);
-+
+  }
-+
+}
-+
-+
+molecule{
+  name = "SSD_E";
+  atom[0]{
+molecule{
-+
+  name = "TRED";
-+
-+
+  atom[0]{
-+
+    type = "TRED";
-+
+    position( 0.0, 0.0, 0.0 );
-+
+    orientation( 0.0, 0.0, 0.0 );
-+
+  }
-+
+  atom[1]{
-+
+    type = "EP_TRED";
-+
+    position( 0.0, 0.0, 0.5 );
-+
+  }
-+
-+
+  rigidBody[0]{
-+
+    members(0, 1);
-+
+  }
-+
-+
+  cutoffGroup{
-+
+    members(0, 1);
-+
+  }
-+
+}
-+
-+
+molecule{
+  name = "TIP3P";
+  atom[0]{
+  atom[3]{
+    type = "EP_TIP4P";
+    position( 0.0, 0.0, 0.08444 );
-+
+  }
-+
-+
+  rigidBody[0]{
-+
-+
+    members(0, 1, 2, 3);
-+
+  }
-+
-+
-+
+  cutoffGroup{
-+
-+
+    members(0, 1, 2, 3);
-+
+  }
-+
+}
-+
-+
+molecule{
-+
+  name = "TIP4P-Ew";
-+
-+
+  atom[0]{
-+
+    type = "O_TIP4P-Ew";
-+
+    position( 0.0, 0.0, -0.06556 );
-+
+  atom[1]{
-+
+    type = "H_TIP4P-Ew";
-+
+    position( 0.0, 0.75695, 0.52032 );
-+
+  }
-+
+  atom[2]{
-+
+    type = "H_TIP4P-Ew";
-+
+    position( 0.0, -0.75695, 0.52032 );
-+
+  }
-+
+  atom[3]{
-+
+    type = "EP_TIP4P-Ew";
-+
+    position( 0.0, 0.0, 0.05944 );
-+
+  }
+  rigidBody[0]{
+molecule{
-+
+  name = "TIP5P-E";
-+
-+
+  atom[0]{
-+
+    type = "O_TIP5P-E";
-+
+    position( 0.0, 0.0, -0.06556 );
-+
+  }
-+
+  atom[1]{
-+
+    type = "H_TIP5P";
-+
+    position( 0.0, 0.75695, 0.52032 );
-+
+  }
-+
+  atom[2]{
-+
+    type = "H_TIP5P";
-+
+    position( 0.0, -0.75695, 0.52032 );
-+
+  }
-+
+  atom[3]{
-+
+    type = "EP_TIP5P";
-+
+    position( 0.57154, 0.0, -0.46971 );
-+
+  }
-+
+  atom[4]{
-+
+    type = "EP_TIP5P";
-+
+    position( -0.57154, 0.0, -0.46971 );
-+
+  }
-+
-+
+  rigidBody[0]{
-+
-+
+    members(0, 1, 2, 3, 4);
-+
+  }
-+
-+
-+
+  cutoffGroup{
-+
-+
+    members(0, 1, 2, 3, 4);
-+
+  }
-+
+}
-+
-+
+molecule{
+  name = "SPCE";
+  atom[0]{

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Comparing trunk/samples/thermoIntegration/liquid/water.md (file contents): Revision 790 by tim, Tue Dec 6 16:49:59 2005 UTC vs. Revision 1009 by chrisfen, Wed Jul 19 12:46:20 2006 UTC

Diff Legend

Comparing trunk/samples/thermoIntegration/liquid/water.md (file contents):
Revision 790 by tim, Tue Dec 6 16:49:59 2005 UTC vs.
Revision 1009 by chrisfen, Wed Jul 19 12:46:20 2006 UTC