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
#	User	Rev	Content
1	chrisfen	2174	#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;