thermoIntegration/liquid/ssde.md

#include "water.md"


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

initialConfig = "./ssde.in";

ensemble = NVT;
forceField = "DUFF";
electrostaticSummationMethod = "shifted_force";
cutoffRadius = 9.0;
switchingRadius = 7.7;

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:	942
Committed:	Fri Apr 21 19:32:07 2006 UTC (19 years, 7 months ago) by chrisfen
File size:	576 byte(s)
Log Message:	Removed sqrt splines and shape stuff (doesn't work, so why was it in there?). Changed some of the water samples to use shifted_force. Probably should set the defaults to use the damped version now that we sped it up.
#	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 = "shifted_force";
14	cutoffRadius = 9.0;
15	switchingRadius = 7.7;
16
17	targetTemp = 300;
18	targetPressure = 1.0;
19
20	tauThermostat = 1e3;
21	tauBarostat = 5e3;
22
23	dt = 2.0;
24	runTime = 1e3;
25	useInitialTime = "false";
26	useInitialExtendedSystemState = "false";
27	useLiquidThermInt = "true";
28	thermodynamicIntegrationLambda = 1.0;
29	thermodynamicIntegrationK = 1.0;
30
31	//tempSet = "true";
32	//thermalTime = 10;
33	sampleTime = 100;
34	statusTime = 10;