water/spce/spce.md

#include "water.md"

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

initialConfig = "./spce.in";

ensemble = NVE;
forceField = "DUFF";
electrostaticSummationMethod = "shifted_force";
electrostaticScreeningMethod = "damped";
dielectric = 80.0;
dampingAlpha = 0.2;
cutoffRadius = 9.0;
switchingRadius = 7.7;

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:	715
Committed:	Thu Nov 3 23:11:39 2005 UTC (20 years ago) by chrisfen
File size:	571 byte(s)
Log Message:	mmm... damped shifted force...
#	Content
1	#include "water.md"
2
3	nComponents = 1;
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 = 0.2;
17	cutoffRadius = 9.0;
18	switchingRadius = 7.7;
19
20	targetTemp = 300;
21	targetPressure = 1.0;
22
23	tauThermostat = 1e3;
24	tauBarostat = 1e4;
25
26	dt = 2.0;
27	runTime = 1e3;
28	useInitialTime = "false";
29	useInitialExtendedSystemState = "false";
30
31	//tempSet = "true";
32	//thermalTime = 10;
33	sampleTime = 100;
34	statusTime = 2;