water/ssde/ssde.md

#include "water.md"

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

initialConfig = "./ssde.in";

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

targetTemp = 300;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 1e4;
useInitialTime = "false";
useInitialExtendedSystemState = "false";
useSolidThermInt = "true";
thermodynamicIntegrationLambda = 0.5;
thermodynamicIntegrationK = 1.0;

//tempSet = "true";
//thermalTime = 10;
sampleTime = 1000;
statusTime = 100;
Revision:	2115
Committed:	Fri Mar 11 00:43:19 2005 UTC (19 years, 4 months ago) by chrisfen
File size:	593 byte(s)
Log Message:	fixed a bug in MPI restraints
#	User	Rev	Content
1	gezelter	1490	#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 = NVE;
12			forceField = "WATER";
13			useReactionField = "false";
14			dielectric = 80.0;
15			cutoffRadius = 9.0;
16			switchingRadius = 7.7;
17
18			targetTemp = 300;
19			targetPressure = 1.0;
20
21			tauThermostat = 1e3;
22			tauBarostat = 1e4;
23
24			dt = 2.0;
25			runTime = 1e4;
26			useInitialTime = "false";
27			useInitialExtendedSystemState = "false";
28	chrisfen	2115	useSolidThermInt = "true";
29			thermodynamicIntegrationLambda = 0.5;
30			thermodynamicIntegrationK = 1.0;
31	gezelter	1490
32			//tempSet = "true";
33			//thermalTime = 10;
34			sampleTime = 1000;
35			statusTime = 100;