water/dimer/ssd.md

#include "water.md"

nComponents = 1;
component{
  type = "SSD_E";
  nMol = 2;
}

initialConfig = "./ssd.in";


ensemble = NVT;
forceField = "WATER";
useReactionField = "false";
dielectric = 80.0;
cutoffRadius = 9.0;
switchingRadius = 7.8;

density = 0.0334;

targetTemp = 0.001;
targetPressure = 1.0;

tauThermostat = 1e4;
tauBarostat = 1e4;

dt = 1.0;
runTime = 1e3;

sampleTime = 1e2;
statusTime = 10;
useInitialTime = "false";
useInitialExtendedSystemState = "false";
Revision:	527
Committed:	Thu May 12 19:43:48 2005 UTC (20 years, 6 months ago) by chrisfen
File size:	472 byte(s)
Log Message:	Couple of changes for TAP water. Need to parametrize.
#	Content
1	#include "water.md"
2
3	nComponents = 1;
4	component{
5	type = "SSD_E";
6	nMol = 2;
7	}
8
9	initialConfig = "./ssd.in";
10
11
12	ensemble = NVT;
13	forceField = "WATER";
14	useReactionField = "false";
15	dielectric = 80.0;
16	cutoffRadius = 9.0;
17	switchingRadius = 7.8;
18
19	density = 0.0334;
20
21	targetTemp = 0.001;
22	targetPressure = 1.0;
23
24	tauThermostat = 1e4;
25	tauBarostat = 1e4;
26
27	dt = 1.0;
28	runTime = 1e3;
29
30	sampleTime = 1e2;
31	statusTime = 10;
32	useInitialTime = "false";
33	useInitialExtendedSystemState = "false";