water/dimer/ssd.md

#include "water.md"

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

initialConfig = "./ssd.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 = 1e2;
statusTime = 10;
useInitialTime = "false";
useInitialExtendedSystemState = "false";
Revision:	527
Committed:	Thu May 12 19:43:48 2005 UTC (20 years, 5 months ago) by chrisfen
Original Path:	*trunk/samples/water/dimer/ssd.md*
File size:	472 byte(s)
Log Message:	Couple of changes for TAP water. Need to parametrize.
#	User	Rev	Content
1	gezelter	408	#include "water.md"
2
3			nComponents = 1;
4			component{
5			type = "SSD_E";
6			nMol = 2;
7			}
8
9			initialConfig = "./ssd.in";
10
11
12	chrisfen	527	ensemble = NVT;
13	gezelter	408	forceField = "WATER";
14			useReactionField = "false";
15			dielectric = 80.0;
16			cutoffRadius = 9.0;
17			switchingRadius = 7.8;
18
19			density = 0.0334;
20
21			targetTemp = 0.001;
22			targetPressure = 1.0;
23
24			tauThermostat = 1e4;
25			tauBarostat = 1e4;
26
27			dt = 1.0;
28	chrisfen	527	runTime = 1e3;
29	gezelter	408
30			sampleTime = 1e2;
31			statusTime = 10;
32			useInitialTime = "false";
33			useInitialExtendedSystemState = "false";