thermoIntegration/solid/ssde.md

#include "water.md"


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

initialConfig = "./ssde.in";

ensemble = NVT;
forceField = "DUFF";
electrostaticSummationMethod = "shifted_force";
dielectric = 80.0;
cutoffRadius = 9.0;
switchingRadius = 7.7;

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:	942
Committed:	Fri Apr 21 19:32:07 2006 UTC (19 years ago) by chrisfen
Original Path:	*trunk/samples/thermoIntegration/solid/ssde.md*
File size:	693 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.
#	User	Rev	Content
1	chrisfen	437	#include "water.md"
2
3	tim	790
4	chrisfen	437	component{
5			type = "SSD_E";
6			nMol = 1024;
7			}
8
9			initialConfig = "./ssde.in";
10
11			ensemble = NVT;
12	chrisfen	627	forceField = "DUFF";
13	chrisfen	942	electrostaticSummationMethod = "shifted_force";
14	chrisfen	437	dielectric = 80.0;
15			cutoffRadius = 9.0;
16			switchingRadius = 7.7;
17
18			targetTemp = 200;
19			targetPressure = 1.0;
20
21			tauThermostat = 1e3;
22			tauBarostat = 1e4;
23
24			dt = 2.0;
25			runTime = 1e3;
26			useInitialTime = "false";
27			useInitialExtendedSystemState = "false";
28
29			useSolidThermInt = "true";
30			thermodynamicIntegrationLambda = 1.0;
31			thermodynamicIntegrationK = 1.0;
32			thermIntDistSpringConst = 4.3;
33			thermIntThetaSpringConst = 13.9;
34			thermIntOmegaSpringConst = 17.8;
35
36			//tempSet = "true";
37			//thermalTime = 10;
38			sampleTime = 100;
39			statusTime = 10;