water/spce/spce.md

#include "water.md"


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

initialConfig = "./spce.in";

ensemble = NVE;
forceField = "DUFF";
electrostaticSummationMethod = "shifted_force";
electrostaticScreeningMethod = "damped";
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:	2724
Committed:	Fri Apr 21 03:19:52 2006 UTC (18 years, 2 months ago) by chrisfen
File size:	533 byte(s)
Log Message:	Electrosplines added...
#	Content
1	#include "water.md"
2
3
4	component{
5	type = "SPCE";
6	nMol = 256;
7	}
8
9	initialConfig = "./spce.in";
10
11	ensemble = NVE;
12	forceField = "DUFF";
13	electrostaticSummationMethod = "shifted_force";
14	electrostaticScreeningMethod = "damped";
15	dielectric = 80.0;
16	dampingAlpha = 0.20;
17	cutoffRadius = 9.0;
18
19	targetTemp = 300;
20	targetPressure = 1.0;
21
22	tauThermostat = 1e3;
23	tauBarostat = 1e4;
24
25	dt = 2.0;
26	runTime = 1e3;
27	useInitialTime = "false";
28	useInitialExtendedSystemState = "false";
29
30	//tempSet = "true";
31	//thermalTime = 10;
32	sampleTime = 100;
33	statusTime = 2;