water/ssd-ion/ssdCl.md

#include "water.md"

molecule{
  name = "Cl-";
  nAtoms = 1;
  atom[0]{
    type = "Cl-";
    position(0.0, 0.0, 0.0);
  }
}

molecule{
  name = "Na+";
  nAtoms = 1;
  atom[0]{
    type = "Na+";
    position(0.0, 0.0, 0.0);
  }
}

nComponents = 2;
component{
  type = "SSD_E";
  nMol = 500;
}
component{
  type = "Cl-";
  nMol = 1;
}

initialConfig = "./ssdCl.in";

ensemble = NVT;
forceField = "DUFF";
electrostaticSummationMethod = "none";
dielectric = 80.0;
cutoffRadius = 10.5;
switchingRadius = 8.925;

targetTemp = 298;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 5e3;

//tempSet = "true";
//thermalTime = 200;
sampleTime = 100;
statusTime = 10;
Revision:	2338
Committed:	Wed Sep 28 18:47:01 2005 UTC (18 years, 9 months ago) by chrisfen
File size:	692 byte(s)
Log Message:	fixed some samples
#	Content
1	#include "water.md"
2
3	molecule{
4	name = "Cl-";
5	nAtoms = 1;
6	atom[0]{
7	type = "Cl-";
8	position(0.0, 0.0, 0.0);
9	}
10	}
11
12	molecule{
13	name = "Na+";
14	nAtoms = 1;
15	atom[0]{
16	type = "Na+";
17	position(0.0, 0.0, 0.0);
18	}
19	}
20
21	nComponents = 2;
22	component{
23	type = "SSD_E";
24	nMol = 500;
25	}
26	component{
27	type = "Cl-";
28	nMol = 1;
29	}
30
31	initialConfig = "./ssdCl.in";
32
33	ensemble = NVT;
34	forceField = "DUFF";
35	electrostaticSummationMethod = "none";
36	dielectric = 80.0;
37	cutoffRadius = 10.5;
38	switchingRadius = 8.925;
39
40	targetTemp = 298;
41	targetPressure = 1.0;
42
43	tauThermostat = 1e3;
44	tauBarostat = 1e4;
45
46	dt = 2.0;
47	runTime = 5e3;
48
49	//tempSet = "true";
50	//thermalTime = 200;
51	sampleTime = 100;
52	statusTime = 10;