water/ssd/ssd.md

#include "water.md"


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

initialConfig = "./ssd.in";

ensemble = NVE;
forceField = "DUFF";
electrostaticSummationMethod = "none";
electrostaticScreeningMethod = "undamped";
dampingAlpha = 0.2;
cutoffRadius = 9.0;
switchingRadius = 7.65;

targetTemp = 300;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 1e3;

//tempSet = "true";
//thermalTime = 200;
sampleTime = 100;
statusTime = 10;
Revision:	986
Committed:	Wed Jun 7 22:49:26 2006 UTC (19 years, 1 month ago) by chrisfen
Original Path:	*trunk/samples/water/ssd/ssd.md*
File size:	463 byte(s)
Log Message:	damping now works for charge-quadrupole and dipole-dipole
#	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	chrisfen	986	electrostaticScreeningMethod = "undamped";
15			dampingAlpha = 0.2;
16	gezelter	2	cutoffRadius = 9.0;
17	chrisfen	942	switchingRadius = 7.65;
18	gezelter	2
19			targetTemp = 300;
20			targetPressure = 1.0;
21
22			tauThermostat = 1e3;
23			tauBarostat = 1e4;
24
25			dt = 2.0;
26	chrisfen	986	runTime = 1e3;
27	gezelter	2
28	chrisfen	455	//tempSet = "true";
29			//thermalTime = 200;
30	chrisfen	942	sampleTime = 100;
31	gezelter	559	statusTime = 10;