water/tip3p_ice/tp3.md

#include "water.md"

nComponents = 1;
component{
  type = "TIP3P";
  nMol = 1000;
}

initialConfig = "./tp3.in";

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

density = 0.0334;

targetTemp = 200;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 5e3;

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

//tempSet = "true";
//thermalTime = 10;
sampleTime = 100;
statusTime = 10;
Revision:	1728
Committed:	Thu Nov 11 21:46:02 2004 UTC (19 years, 8 months ago) by chrisfen
File size:	610 byte(s)
Log Message:	Fun with ice
#	User	Rev	Content
1	gezelter	1490	#include "water.md"
2
3			nComponents = 1;
4			component{
5			type = "TIP3P";
6			nMol = 1000;
7			}
8
9			initialConfig = "./tp3.in";
10
11			ensemble = NVT;
12			forceField = "WATER";
13			useReactionField = "false";
14			dielectric = 80.0;
15			cutoffRadius = 9.0;
16			switchingRadius = 7.7;
17
18			density = 0.0334;
19
20			targetTemp = 200;
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	chrisfen	1728	useSolidThermInt = "true";
31			thermodynamicIntegrationLambda = 1.0;
32			thermodynamicIntegrationK = 1.0;
33	gezelter	1490
34			//tempSet = "true";
35			//thermalTime = 10;
36			sampleTime = 100;
37			statusTime = 10;