water/ssd/ssd.md

#include "water.md"

nComponents = 1;
component{
  type = "SSD";
  nMol = 256;
}

initialConfig = "./ssd.in";

ensemble = NVE;
forceField = "DUFF";
electrostaticSummationMethod = "none"
dielectric = 80.0;
cutoffRadius = 9.0;
switchingRadius = 7.8;

density = 0.0334;

targetTemp = 300;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 1e5;

//tempSet = "true";
//thermalTime = 200;
sampleTime = 1000;
statusTime = 10;
Revision:	627
Committed:	Mon Sep 26 14:27:53 2005 UTC (19 years, 10 months ago) by chrisfen
Original Path:	*trunk/samples/water/ssd/ssd.md*
File size:	453 byte(s)
Log Message:	fixing up some samples
#	User	Rev	Content
1	gezelter	2	#include "water.md"
2
3	chrisfen	457	nComponents = 1;
4	gezelter	2	component{
5			type = "SSD";
6			nMol = 256;
7			}
8
9			initialConfig = "./ssd.in";
10
11	gezelter	201	ensemble = NVE;
12	chrisfen	627	forceField = "DUFF";
13			electrostaticSummationMethod = "none"
14	gezelter	2	dielectric = 80.0;
15			cutoffRadius = 9.0;
16			switchingRadius = 7.8;
17
18			density = 0.0334;
19
20			targetTemp = 300;
21			targetPressure = 1.0;
22
23			tauThermostat = 1e3;
24			tauBarostat = 1e4;
25
26			dt = 2.0;
27	gezelter	559	runTime = 1e5;
28	gezelter	2
29	chrisfen	455	//tempSet = "true";
30			//thermalTime = 200;
31	gezelter	559	sampleTime = 1000;
32			statusTime = 10;