water/ssde/ssde.md

#include "water.md"

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

initialConfig = "./ssde.in";

ensemble = NVE;
forceField = "WATER";
useReactionField = "false";
dielectric = 80.0;
cutoffRadius = 9.0;
switchingRadius = 7.7;

targetTemp = 300;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 1e4;
useInitialTime = "false";
useInitialExtendedSystemState = "false";
useSolidThermInt = "true";
thermodynamicIntegrationLambda = 0.5;
thermodynamicIntegrationK = 1.0;

//tempSet = "true";
//thermalTime = 10;
sampleTime = 1000;
statusTime = 100;
Revision:	2115
Committed:	Fri Mar 11 00:43:19 2005 UTC (19 years, 4 months ago) by chrisfen
File size:	593 byte(s)
Log Message:	fixed a bug in MPI restraints
#	Content
1	#include "water.md"
2
3	nComponents = 1;
4	component{
5	type = "SSD_E";
6	nMol = 256;
7	}
8
9	initialConfig = "./ssde.in";
10
11	ensemble = NVE;
12	forceField = "WATER";
13	useReactionField = "false";
14	dielectric = 80.0;
15	cutoffRadius = 9.0;
16	switchingRadius = 7.7;
17
18	targetTemp = 300;
19	targetPressure = 1.0;
20
21	tauThermostat = 1e3;
22	tauBarostat = 1e4;
23
24	dt = 2.0;
25	runTime = 1e4;
26	useInitialTime = "false";
27	useInitialExtendedSystemState = "false";
28	useSolidThermInt = "true";
29	thermodynamicIntegrationLambda = 0.5;
30	thermodynamicIntegrationK = 1.0;
31
32	//tempSet = "true";
33	//thermalTime = 10;
34	sampleTime = 1000;
35	statusTime = 100;