water/ssd-ion/ssdCl.md

#include "water.md"

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

initialConfig = "./ssdCl.in";

ensemble = NVT;
forceField = "DUFF";
electrostaticSummationMethod = "none";
electrostaticScreeningMethod = "undamped";
dampingAlpha = 0.20;
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:	2755
Committed:	Wed May 17 14:03:15 2006 UTC (18 years, 1 month ago) by chrisfen
File size:	510 byte(s)
Log Message:	electrostatic refinement
#	Content
1	#include "water.md"
2
3	component{
4	type = "SSD_E";
5	nMol = 500;
6	}
7	component{
8	type = "Cl-";
9	nMol = 1;
10	}
11
12	initialConfig = "./ssdCl.in";
13
14	ensemble = NVT;
15	forceField = "DUFF";
16	electrostaticSummationMethod = "none";
17	electrostaticScreeningMethod = "undamped";
18	dampingAlpha = 0.20;
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;