[ViewVC] Diff of: group/trunk/OOPSE-3.0/samples/water/spce/spce.md

Comparing trunk/OOPSE-3.0/samples/water/spce/spce.md (file contents):
Revision 2417 by chrisfen, Tue Nov 8 13:31:08 2005 UTC vs.
Revision 2727 by chrisfen, Fri Apr 21 19:32:07 2006 UTC

#	Line 1 \| Line 1
1		#include "water.md"
2
3	<	nComponents = 1;
3	>
4		component{
5		type = "SPCE";
6		nMol = 256;
#	Line 11 \| Line 11 \| electrostaticScreeningMethod = "damped";
11		ensemble = NVE;
12		forceField = "DUFF";
13		electrostaticSummationMethod = "shifted_force";
14	<	electrostaticScreeningMethod = "damped";
14	>	electrostaticScreeningMethod = "undamped";
15		dielectric = 80.0;
16	<	dampingAlpha = 0.12;
16	>	dampingAlpha = 0.20;
17		cutoffRadius = 9.0;
18	–	switchingRadius = 7.7;
18
19		targetTemp = 300;
20		targetPressure = 1.0;
#	Line 32 \| Line 31 \| dumpForceVector = "true";
31		//thermalTime = 10;
32		sampleTime = 100;
33		statusTime = 2;
35	–	dumpForceVector = "true";

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