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:	2820
Committed:	Wed Jun 7 22:49:26 2006 UTC (18 years ago) by chrisfen
File size:	463 byte(s)
Log Message:	damping now works for charge-quadrupole and dipole-dipole
#	Content
1	#include "water.md"
2
3
4	component{
5	type = "SSD";
6	nMol = 256;
7	}
8
9	initialConfig = "./ssd.in";
10
11	ensemble = NVE;
12	forceField = "DUFF";
13	electrostaticSummationMethod = "none";
14	electrostaticScreeningMethod = "undamped";
15	dampingAlpha = 0.2;
16	cutoffRadius = 9.0;
17	switchingRadius = 7.65;
18
19	targetTemp = 300;
20	targetPressure = 1.0;
21
22	tauThermostat = 1e3;
23	tauBarostat = 1e4;
24
25	dt = 2.0;
26	runTime = 1e3;
27
28	//tempSet = "true";
29	//thermalTime = 200;
30	sampleTime = 100;
31	statusTime = 10;