water/dimer/cl.md

#include "water.md"

nComponents = 2;
component{
  type = "SSD_E";
  nMol = 1;
}
component{
  type = "Cl-";
  nMol = 1;
}

initialConfig = "./cl.in";


ensemble = NVT;
forceField = "WATER";
useReactionField = "false";
dielectric = 80.0;
cutoffRadius = 9.0;
switchingRadius = 7.8;

density = 0.0334;

targetTemp = 0.001;
targetPressure = 1.0;

tauThermostat = 1e4;
tauBarostat = 1e4;

dt = 1.0;
runTime = 1e3;

sampleTime = 10;
statusTime = 1;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

//tempSet = "true";
//thermalTime = 100;
Revision:	2155
Committed:	Fri Apr 8 22:12:52 2005 UTC (19 years, 2 months ago) by chrisfen
File size:	552 byte(s)
Log Message:	messing with samples
#	Content
1	#include "water.md"
2
3	nComponents = 2;
4	component{
5	type = "SSD_E";
6	nMol = 1;
7	}
8	component{
9	type = "Cl-";
10	nMol = 1;
11	}
12
13	initialConfig = "./cl.in";
14
15
16	ensemble = NVT;
17	forceField = "WATER";
18	useReactionField = "false";
19	dielectric = 80.0;
20	cutoffRadius = 9.0;
21	switchingRadius = 7.8;
22
23	density = 0.0334;
24
25	targetTemp = 0.001;
26	targetPressure = 1.0;
27
28	tauThermostat = 1e4;
29	tauBarostat = 1e4;
30
31	dt = 1.0;
32	runTime = 1e3;
33
34	sampleTime = 10;
35	statusTime = 1;
36	useInitialTime = "false";
37	useInitialExtendedSystemState = "false";
38
39	//tempSet = "true";
40	//thermalTime = 100;