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 = 100.0;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 1.0;
runTime = 1e5;

sampleTime = 1e2;
statusTime = 10;
useInitialTime = "false";
useInitialExtendedSystemState = "false";
Revision:	2112
Committed:	Thu Mar 10 21:51:20 2005 UTC (19 years, 4 months ago) by gezelter
File size:	578 byte(s)
Log Message:	messing with the split dipole test cases
#	User	Rev	Content
1	tim	2106	#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	gezelter	2112	targetTemp = 100.0;
29	tim	2106	targetPressure = 1.0;
30
31	gezelter	2112	tauThermostat = 1e3;
32	tim	2106	tauBarostat = 1e4;
33
34			dt = 1.0;
35			runTime = 1e5;
36
37			sampleTime = 1e2;
38			statusTime = 10;
39			useInitialTime = "false";
40			useInitialExtendedSystemState = "false";