water/ssd/ssd.md

#include "water.md"


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

initialConfig = "./ssd.in";

ensemble = NVE;
forceField = "DUFF";
electrostaticSummationMethod = "none";
cutoffRadius = 9.0;
switchingRadius = 7.65;

targetTemp = 300;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 1e4;

//tempSet = "true";
//thermalTime = 200;
sampleTime = 100;
statusTime = 10;
Revision:	942
Committed:	Fri Apr 21 19:32:07 2006 UTC (19 years, 3 months ago) by chrisfen
Original Path:	*trunk/samples/water/ssd/ssd.md*
File size:	400 byte(s)
Log Message:	Removed sqrt splines and shape stuff (doesn't work, so why was it in there?). Changed some of the water samples to use shifted_force. Probably should set the defaults to use the damped version now that we sped it up.
#	User	Rev	Content
1	gezelter	2	#include "water.md"
2
3	tim	790
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	chrisfen	639	electrostaticSummationMethod = "none";
14	gezelter	2	cutoffRadius = 9.0;
15	chrisfen	942	switchingRadius = 7.65;
16	gezelter	2
17			targetTemp = 300;
18			targetPressure = 1.0;
19
20			tauThermostat = 1e3;
21			tauBarostat = 1e4;
22
23			dt = 2.0;
24	chrisfen	942	runTime = 1e4;
25	gezelter	2
26	chrisfen	455	//tempSet = "true";
27			//thermalTime = 200;
28	chrisfen	942	sampleTime = 100;
29	gezelter	559	statusTime = 10;