[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 2392 by chrisfen, Sun Oct 23 21:06:42 2005 UTC vs.
Revision 2724 by chrisfen, Fri Apr 21 03:19:52 2006 UTC

#	Line 1 \| Line 1
1		#include "water.md"
2
3	<	nComponents = 1;
3	>
4		component{
5		type = "SPCE";
6		nMol = 256;
#	Line 10 \| Line 10 \| forceField = "DUFF";
10
11		ensemble = NVE;
12		forceField = "DUFF";
13	<	//electrostaticSummationMethod = "reaction_field";
14	<	//dielectric = 80.0;
13	>	electrostaticSummationMethod = "shifted_force";
14	>	electrostaticScreeningMethod = "damped";
15	>	dielectric = 80.0;
16	>	dampingAlpha = 0.20;
17		cutoffRadius = 9.0;
16	–	switchingRadius = 7.7;
18
19		targetTemp = 300;
20		targetPressure = 1.0;
#	Line 22 \| Line 23 \| runTime = 5e2;
23		tauBarostat = 1e4;
24
25		dt = 2.0;
26	<	runTime = 5e2;
26	>	runTime = 1e3;
27		useInitialTime = "false";
28		useInitialExtendedSystemState = "false";
29

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