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:	2365
Committed:	Fri Oct 14 14:18:02 2005 UTC (18 years, 8 months ago) by chrisfen
File size:	621 byte(s)
Log Message:	added default restraint spring constants into Globals
#	Content
1	#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	forceField = "DUFF";
13	electrostaticSummationMethod = "none";
14	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;