water/ssd/ssd.md

#include "water.md"

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

initialConfig = "./ssd.in";

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

density = 0.0334;

targetTemp = 300;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 1e5;

//tempSet = "true";
//thermalTime = 200;
sampleTime = 1000;
statusTime = 10;
Revision:	2338
Committed:	Wed Sep 28 18:47:01 2005 UTC (18 years, 9 months ago) by chrisfen
File size:	454 byte(s)
Log Message:	fixed some samples
#	User	Rev	Content
1	gezelter	1490	#include "water.md"
2
3	chrisfen	2154	nComponents = 1;
4	gezelter	1490	component{
5			type = "SSD";
6			nMol = 256;
7			}
8
9			initialConfig = "./ssd.in";
10
11	gezelter	1705	ensemble = NVE;
12	chrisfen	2326	forceField = "DUFF";
13	chrisfen	2338	electrostaticSummationMethod = "none";
14	gezelter	1490	dielectric = 80.0;
15			cutoffRadius = 9.0;
16			switchingRadius = 7.8;
17
18			density = 0.0334;
19
20			targetTemp = 300;
21			targetPressure = 1.0;
22
23			tauThermostat = 1e3;
24			tauBarostat = 1e4;
25
26			dt = 2.0;
27	gezelter	2258	runTime = 1e5;
28	gezelter	1490
29	chrisfen	2152	//tempSet = "true";
30			//thermalTime = 200;
31	gezelter	2258	sampleTime = 1000;
32			statusTime = 10;