water/ssde/ssde.md

#include "water.md"


component{
  type = "SSD_E";
  nMol = 256;
}

initialConfig = "./ssde.in";

ensemble = NVT;
forceField = "DUFF";
electrostaticSummationMethod = "none";
cutoffRadius = 9.0;
switchingRadius = 7.7;

targetTemp =2.0;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 5e4;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

//tempSet = "true";
//thermalTime = 10;
sampleTime = 1000;
statusTime = 10;
Revision:	2970
Committed:	Wed Aug 2 19:40:39 2006 UTC (17 years, 11 months ago) by gezelter
File size:	468 byte(s)
Log Message:	starting change of file formats
#	Content
1	#include "water.md"
2
3
4	component{
5	type = "SSD_E";
6	nMol = 256;
7	}
8
9	initialConfig = "./ssde.in";
10
11	ensemble = NVT;
12	forceField = "DUFF";
13	electrostaticSummationMethod = "none";
14	cutoffRadius = 9.0;
15	switchingRadius = 7.7;
16
17	targetTemp =2.0;
18	targetPressure = 1.0;
19
20	tauThermostat = 1e3;
21	tauBarostat = 1e4;
22
23	dt = 2.0;
24	runTime = 5e4;
25	useInitialTime = "false";
26	useInitialExtendedSystemState = "false";
27
28	//tempSet = "true";
29	//thermalTime = 10;
30	sampleTime = 1000;
31	statusTime = 10;