thermoIntegration/liquid/ssde.md

#include "water.md"

nComponents = 1;
component{
  type = "SSD_E";
  nMol = 256;
}

initialConfig = "./ssde.in";

ensemble = NVT;
forceField = "DUFF";
electrostaticSummationMethod = "none"
dielectric = 80.0;
cutoffRadius = 9.0;
switchingRadius = 7.7;

density = 0.0334;

targetTemp = 300;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 5e3;

dt = 2.0;
runTime = 1e3;
useInitialTime = "false";
useInitialExtendedSystemState = "false";
useLiquidThermInt = "true";
thermodynamicIntegrationLambda = 1.0;
thermodynamicIntegrationK = 1.0;

//tempSet = "true";
//thermalTime = 10;
sampleTime = 100;
statusTime = 10;
Revision:	2326
Committed:	Mon Sep 26 14:27:53 2005 UTC (18 years, 9 months ago) by chrisfen
File size:	620 byte(s)
Log Message:	fixing up some samples
#	User	Rev	Content
1	chrisfen	2121	#include "water.md"
2
3			nComponents = 1;
4			component{
5			type = "SSD_E";
6			nMol = 256;
7			}
8
9			initialConfig = "./ssde.in";
10
11			ensemble = NVT;
12	chrisfen	2326	forceField = "DUFF";
13			electrostaticSummationMethod = "none"
14	chrisfen	2121	dielectric = 80.0;
15			cutoffRadius = 9.0;
16			switchingRadius = 7.7;
17
18			density = 0.0334;
19
20			targetTemp = 300;
21			targetPressure = 1.0;
22
23			tauThermostat = 1e3;
24			tauBarostat = 5e3;
25
26			dt = 2.0;
27			runTime = 1e3;
28			useInitialTime = "false";
29			useInitialExtendedSystemState = "false";
30			useLiquidThermInt = "true";
31			thermodynamicIntegrationLambda = 1.0;
32			thermodynamicIntegrationK = 1.0;
33
34			//tempSet = "true";
35			//thermalTime = 10;
36			sampleTime = 100;
37			statusTime = 10;