water/spce/spce.md

#include "water.md"

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

initialConfig = "./spce.in";

ensemble = NVE;
forceField = "DUFF";
electrostaticSummationMethod = "none";
//electrostaticScreeningMethod = "damped";
dielectric = 80.0;
dampingAlpha = 0.15;
cutoffRadius = 9.0;
//switchingRadius = 9.0;
switchingFunctionType = "fifth_order_polynomial";

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:	2441
Committed:	Wed Nov 16 19:57:09 2005 UTC (18 years, 7 months ago) by chrisfen
File size:	617 byte(s)
Log Message:	just some parameters
#	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 = "none";
14	//electrostaticScreeningMethod = "damped";
15	dielectric = 80.0;
16	dampingAlpha = 0.15;
17	cutoffRadius = 9.0;
18	//switchingRadius = 9.0;
19	switchingFunctionType = "fifth_order_polynomial";
20
21	targetTemp = 300;
22	targetPressure = 1.0;
23
24	tauThermostat = 1e3;
25	tauBarostat = 1e4;
26
27	dt = 2.0;
28	runTime = 1e3;
29	useInitialTime = "false";
30	useInitialExtendedSystemState = "false";
31
32	//tempSet = "true";
33	//thermalTime = 10;
34	sampleTime = 100;
35	statusTime = 2;