water/dimer/tap.md

#include "water.md"

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

initialConfig = "./tap.in";


ensemble = NVT;
forceField = "DUFF";
electrostaticSummationMethod = "none"
dielectric = 80.0;
cutoffRadius = 9.0;
switchingRadius = 7.8;

density = 0.0334;

targetTemp = 0.1;
targetPressure = 1.0;

tauThermostat = 1e4;
tauBarostat = 1e4;

dt = 1.0;
runTime = 1e4;

sampleTime = 1e2;
statusTime = 10;
useInitialTime = "false";
useInitialExtendedSystemState = "false";
Revision:	627
Committed:	Mon Sep 26 14:27:53 2005 UTC (20 years, 1 month ago) by chrisfen
Original Path:	*trunk/samples/water/dimer/tap.md*
File size:	477 byte(s)
Log Message:	fixing up some samples
#	User	Rev	Content
1	chrisfen	551	#include "water.md"
2
3			nComponents = 1;
4			component{
5			type = "TAP";
6			nMol = 2;
7			}
8
9			initialConfig = "./tap.in";
10
11
12			ensemble = NVT;
13	chrisfen	627	forceField = "DUFF";
14			electrostaticSummationMethod = "none"
15	chrisfen	551	dielectric = 80.0;
16			cutoffRadius = 9.0;
17			switchingRadius = 7.8;
18
19			density = 0.0334;
20
21			targetTemp = 0.1;
22			targetPressure = 1.0;
23
24			tauThermostat = 1e4;
25			tauBarostat = 1e4;
26
27			dt = 1.0;
28			runTime = 1e4;
29
30			sampleTime = 1e2;
31			statusTime = 10;
32			useInitialTime = "false";
33			useInitialExtendedSystemState = "false";