water/ssdrf/ssdrf.md

#include "water.md"

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

initialConfig = "./ssdrf.in";

ensemble = NVE;
forceField = "DUFF";
electrostaticSummationMethod = "reaction_field";
dielectric = 80.0;
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 = 10;
Revision:	2393
Committed:	Sun Oct 23 21:07:06 2005 UTC (18 years, 8 months ago) by chrisfen
File size:	515 byte(s)
Log Message:	minor changes when testing reaction field
#	User	Rev	Content
1	chrisfen	2059	#include "water.md"
2
3			nComponents = 1;
4			component{
5			type = "SSD_RF";
6			nMol = 256;
7			}
8
9			initialConfig = "./ssdrf.in";
10
11	chrisfen	2393	ensemble = NVE;
12	chrisfen	2324	forceField = "DUFF";
13	chrisfen	2311	electrostaticSummationMethod = "reaction_field";
14	chrisfen	2059	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	chrisfen	2393	runTime = 1e3;
26	chrisfen	2059	useInitialTime = "false";
27			useInitialExtendedSystemState = "false";
28
29			//tempSet = "true";
30			//thermalTime = 10;
31	chrisfen	2324	sampleTime = 100;
32			statusTime = 10;