thermoIntegration/solid/ssde.md

#include "water.md"

nComponents = 1;
component{
  type = "SSD_E";
  nMol = 1024;
}

initialConfig = "./ssde.in";

ensemble = NVT;
forceField = "WATER";
useReactionField = "false";
dielectric = 80.0;
cutoffRadius = 9.0;
switchingRadius = 7.7;

density = 0.0334;

targetTemp = 200;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 1e3;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

useSolidThermInt = "true";
thermodynamicIntegrationLambda = 1.0;
thermodynamicIntegrationK = 1.0;
thermIntDistSpringConst = 4.3;
thermIntThetaSpringConst = 13.9;
thermIntOmegaSpringConst = 17.8;

//tempSet = "true";
//thermalTime = 10;
sampleTime = 100;
statusTime = 10;
Revision:	2121
Committed:	Sat Mar 12 19:05:16 2005 UTC (19 years, 6 months ago) by chrisfen
File size:	709 byte(s)
Log Message:	added some samples
#	User	Rev	Content
1	chrisfen	2121	#include "water.md"
2
3			nComponents = 1;
4			component{
5			type = "SSD_E";
6			nMol = 1024;
7			}
8
9			initialConfig = "./ssde.in";
10
11			ensemble = NVT;
12			forceField = "WATER";
13			useReactionField = "false";
14			dielectric = 80.0;
15			cutoffRadius = 9.0;
16			switchingRadius = 7.7;
17
18			density = 0.0334;
19
20			targetTemp = 200;
21			targetPressure = 1.0;
22
23			tauThermostat = 1e3;
24			tauBarostat = 1e4;
25
26			dt = 2.0;
27			runTime = 1e3;
28			useInitialTime = "false";
29			useInitialExtendedSystemState = "false";
30
31			useSolidThermInt = "true";
32			thermodynamicIntegrationLambda = 1.0;
33			thermodynamicIntegrationK = 1.0;
34			thermIntDistSpringConst = 4.3;
35			thermIntThetaSpringConst = 13.9;
36			thermIntOmegaSpringConst = 17.8;
37
38			//tempSet = "true";
39			//thermalTime = 10;
40			sampleTime = 100;
41			statusTime = 10;