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:	1732
Committed:	Thu Nov 11 21:48:20 2004 UTC (19 years, 8 months ago) by chrisfen
File size:	616 byte(s)
Log Message:	working sample
#	Content
1	#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	//useSolidThermInt = "true";
31	//thermodynamicIntegrationLambda = 1.0;
32	//thermodynamicIntegrationK = 1.0;
33
34	//tempSet = "true";
35	//thermalTime = 10;
36	sampleTime = 100;
37	statusTime = 10;