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:	2727
Committed:	Fri Apr 21 19:32:07 2006 UTC (18 years, 3 months ago) by chrisfen
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.
#	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	cutoffRadius = 9.0;
15	switchingRadius = 7.65;
16
17	targetTemp = 300;
18	targetPressure = 1.0;
19
20	tauThermostat = 1e3;
21	tauBarostat = 1e4;
22
23	dt = 2.0;
24	runTime = 1e4;
25
26	//tempSet = "true";
27	//thermalTime = 200;
28	sampleTime = 100;
29	statusTime = 10;