samples/dipole/split_SSD.md

#include "splitDipole.md"
#include "water.md"

nComponents = 2;
component{
  type = "HEAD";
  nMol = 1;
}

component{
  type = "SSD";
  nMol = 1;
}

initialConfig = "./split_SSD.in";


ensemble = NVT;
forceField = "DUFF";
forceFieldFileName = "Lipid.frc";
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 = 1e5;

sampleTime = 1e2;
statusTime = 10;
useInitialTime = "false";
useInitialExtendedSystemState = "false";
Revision:	422
Committed:	Thu Mar 10 18:44:02 2005 UTC (20 years, 7 months ago) by tim
File size:	578 byte(s)
Log Message:	adding test case for split dipole
#	Content
1	#include "splitDipole.md"
2	#include "water.md"
3
4	nComponents = 2;
5	component{
6	type = "HEAD";
7	nMol = 1;
8	}
9
10	component{
11	type = "SSD";
12	nMol = 1;
13	}
14
15	initialConfig = "./split_SSD.in";
16
17
18	ensemble = NVT;
19	forceField = "DUFF";
20	forceFieldFileName = "Lipid.frc";
21	useReactionField = "false";
22	dielectric = 80.0;
23	cutoffRadius = 9.0;
24	switchingRadius = 7.8;
25
26	density = 0.0334;
27
28	targetTemp = 0.001;
29	targetPressure = 1.0;
30
31	tauThermostat = 1e4;
32	tauBarostat = 1e4;
33
34	dt = 1.0;
35	runTime = 1e5;
36
37	sampleTime = 1e2;
38	statusTime = 10;
39	useInitialTime = "false";
40	useInitialExtendedSystemState = "false";