water/ssde/ssde.md

#include "water.md"

nComponents = 1;
component{
  type = "SSD_E";
  nMol = 256;
}

initialConfig = "./ssde.in";

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

targetTemp = 300;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 5e3;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

//tempSet = "true";
//thermalTime = 10;
sampleTime = 100;
statusTime = 10;
Revision:	2220
Committed:	Thu May 5 14:47:35 2005 UTC (19 years, 2 months ago) by chrisfen
File size:	493 byte(s)
Log Message:	OOPSE setup for TAP water. It's not parametrized, but OOPSE will now let me run it...
#	User	Rev	Content
1	gezelter	1490	#include "water.md"
2
3			nComponents = 1;
4			component{
5			type = "SSD_E";
6			nMol = 256;
7			}
8
9			initialConfig = "./ssde.in";
10
11			ensemble = NVE;
12			forceField = "WATER";
13			useReactionField = "false";
14			dielectric = 80.0;
15			cutoffRadius = 9.0;
16			switchingRadius = 7.7;
17
18			targetTemp = 300;
19			targetPressure = 1.0;
20
21			tauThermostat = 1e3;
22			tauBarostat = 1e4;
23
24			dt = 2.0;
25	chrisfen	2220	runTime = 5e3;
26	gezelter	1490	useInitialTime = "false";
27			useInitialExtendedSystemState = "false";
28
29			//tempSet = "true";
30			//thermalTime = 10;
31	chrisfen	2220	sampleTime = 100;
32			statusTime = 10;