metals/Sutton-Chen/Au_bulk_SC.md

#include "metals.md"


component{
  type = "Au";
  nMol = 1372;
}

initialConfig = "./Au_bulk.in";
targetTemp = 400.0;
targetPressure = 1.0;

forceField = "SC";
forceFieldFileName = "SuttonChen.frc";
//forceFieldVariant="SC";

ensemble = "NVE";
dt = 4.0;
runTime = 3e4;


sampleTime = 1000.0;
seed = 985456376;

tempSet="true";
useInitialExtendedSystemState="false";
useInitialTime="false";
tauThermostat = 1E3;
tauBarostat = 5E3;
Revision:	2561
Committed:	Fri Jan 13 00:09:34 2006 UTC (18 years, 5 months ago) by chuckv
File size:	431 byte(s)
Log Message:	Changes in Sutton-Chen units
#	Content
1	#include "metals.md"
2
3
4	component{
5	type = "Au";
6	nMol = 1372;
7	}
8
9	initialConfig = "./Au_bulk.in";
10	targetTemp = 400.0;
11	targetPressure = 1.0;
12
13	forceField = "SC";
14	forceFieldFileName = "SuttonChen.frc";
15	//forceFieldVariant="SC";
16
17	ensemble = "NVE";
18	dt = 4.0;
19	runTime = 3e4;
20
21
22	sampleTime = 1000.0;
23	seed = 985456376;
24
25	tempSet="true";
26	useInitialExtendedSystemState="false";
27	useInitialTime="false";
28	tauThermostat = 1E3;
29	tauBarostat = 5E3;