water/spce/spce.md

#include "water.md"


component{
  type = "SPCE";
  nMol = 256;
}

initialConfig = "./spce.in";

ensemble = NVE;
forceField = "DUFF";
electrostaticSummationMethod = "shifted_force";
electrostaticScreeningMethod = "undamped";
dielectric = 80.0;
dampingAlpha = 0.20;
cutoffRadius = 9.0;

targetTemp = 300;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 1e3;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

//tempSet = "true";
//thermalTime = 10;
sampleTime = 100;
statusTime = 2;
Revision:	2727
Committed:	Fri Apr 21 19:32:07 2006 UTC (18 years, 2 months ago) by chrisfen
File size:	535 byte(s)
Log Message:	Removed sqrt splines and shape stuff (doesn't work, so why was it in there?). Changed some of the water samples to use shifted_force. Probably should set the defaults to use the damped version now that we sped it up.
#	User	Rev	Content
1	gezelter	1490	#include "water.md"
2
3	tim	2489
4	gezelter	1490	component{
5			type = "SPCE";
6			nMol = 256;
7			}
8
9			initialConfig = "./spce.in";
10
11			ensemble = NVE;
12	chrisfen	2326	forceField = "DUFF";
13	chrisfen	2724	electrostaticSummationMethod = "shifted_force";
14	chrisfen	2727	electrostaticScreeningMethod = "undamped";
15	chrisfen	2414	dielectric = 80.0;
16	chrisfen	2724	dampingAlpha = 0.20;
17	gezelter	1490	cutoffRadius = 9.0;
18
19			targetTemp = 300;
20			targetPressure = 1.0;
21
22			tauThermostat = 1e3;
23			tauBarostat = 1e4;
24
25			dt = 2.0;
26	chrisfen	2437	runTime = 1e3;
27	gezelter	1490	useInitialTime = "false";
28			useInitialExtendedSystemState = "false";
29
30			//tempSet = "true";
31			//thermalTime = 10;
32	chrisfen	2392	sampleTime = 100;
33			statusTime = 2;