water/ssd-ion/ssdCl.md

#include "water.md"

nComponents = 2;
component{
  type = "SSD_E";
  nMol = 500;
}
component{
  type = "Cl-";
  nMol = 1;
}

initialConfig = "./ssdCl.in";

ensemble = NVT;
forceField = "DUFF";
useReactionField = "false";
dielectric = 80.0;
cutoffRadius = 10.5;
switchingRadius = 8.925;

targetTemp = 298;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 5e3;

//tempSet = "true";
//thermalTime = 200;
sampleTime = 100;
statusTime = 10;
Revision:	2174
Committed:	Tue Apr 12 20:56:46 2005 UTC (19 years, 3 months ago) by chrisfen
File size:	471 byte(s)
Log Message:	added quadrupole sample
#	Content
1	#include "water.md"
2
3	nComponents = 2;
4	component{
5	type = "SSD_E";
6	nMol = 500;
7	}
8	component{
9	type = "Cl-";
10	nMol = 1;
11	}
12
13	initialConfig = "./ssdCl.in";
14
15	ensemble = NVT;
16	forceField = "DUFF";
17	useReactionField = "false";
18	dielectric = 80.0;
19	cutoffRadius = 10.5;
20	switchingRadius = 8.925;
21
22	targetTemp = 298;
23	targetPressure = 1.0;
24
25	tauThermostat = 1e3;
26	tauBarostat = 1e4;
27
28	dt = 2.0;
29	runTime = 5e3;
30
31	//tempSet = "true";
32	//thermalTime = 200;
33	sampleTime = 100;
34	statusTime = 10;