fluctuating/tip4p/1Water_FQ.md

<OpenMD version=1>
  <MetaData>

molecule {
  name = "TIP4P_FQ";

  atom[0]{
    type = "O_TIP4P_FQ";
    position( 0.0, 0.0, -0.6556 );
  }
  atom[1]{
    type = "H_TIP4P_FQ";
    position( 0.0, 0.75695, 0.52032 );
  }
  atom[2]{
    type = "H_TIP4P_FQ";
    position( 0.0, -0.75695, 0.52032 );
  }
  atom[3]{
    type = "M_TIP4P_FQ";
    position( 0.0, 0.0, 0.08444 );
  }

  rigidBody[0]{
    members(0,1,2,3);
  }
}
component{
  type = "TIP4P_FQ";
  nMol = 1;
}

flucQ {
 targetTemp = 10.0;
 tauThermostat = 10.0;
 dragCoefficient = 0.0001;
}

statFileFormat = "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY|ELECTRONIC_TEMPERATURE";

ensemble = NVE;
forceField = "FlucQ";
forceFieldFileName = "FQ.frc";
cutoffMethod = "shifted_force";
cutoffRadius = 9.0;
outputFluctuatingCharges = true;
runTime = 1e6;
sampleTime = 100;
statusTime = 10;

dt = 1;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

//tempSet = "true";
//thermalTime = 10;
  </MetaData>
  <Snapshot>
    <FrameData>
        Time: 10000
        Hmat: {{ 19.713, 0, 0 }, { 0, 19.713, 0 }, { 0, 0, 19.713 }}
  Thermostat: 0 , 0
    Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
    </FrameData>
    <StuntDoubles>
         0  pvqj        0.0 0.0 0.0   0.0 0.0 0.0  1.0 0.0 0.0 0.0  0.0 0.0 0.0 
    </StuntDoubles>
  </Snapshot>
</OpenMD>
Revision:	1766
Committed:	Thu Jul 5 17:08:25 2012 UTC (13 years, 1 month ago) by gezelter
File size:	1377 byte(s)
Log Message:	Added Fluctuating Charge Langevin propagator, and made it the default fixed some errors on the one-center slater coulomb integrals, and some parameters in PhysicalConstants.
#	Content
1	<OpenMD version=1>
2	<MetaData>
3
4	molecule {
5	name = "TIP4P_FQ";
6
7	atom[0]{
8	type = "O_TIP4P_FQ";
9	position( 0.0, 0.0, -0.6556 );
10	}
11	atom[1]{
12	type = "H_TIP4P_FQ";
13	position( 0.0, 0.75695, 0.52032 );
14	}
15	atom[2]{
16	type = "H_TIP4P_FQ";
17	position( 0.0, -0.75695, 0.52032 );
18	}
19	atom[3]{
20	type = "M_TIP4P_FQ";
21	position( 0.0, 0.0, 0.08444 );
22	}
23
24	rigidBody[0]{
25	members(0,1,2,3);
26	}
27	}
28	component{
29	type = "TIP4P_FQ";
30	nMol = 1;
31	}
32
33	flucQ {
34	targetTemp = 10.0;
35	tauThermostat = 10.0;
36	dragCoefficient = 0.0001;
37	}
38
39	statFileFormat = "TIME\|TOTAL_ENERGY\|POTENTIAL_ENERGY\|KINETIC_ENERGY\|TEMPERATURE\|PRESSURE\|VOLUME\|CONSERVED_QUANTITY\|ELECTRONIC_TEMPERATURE";
40
41	ensemble = NVE;
42	forceField = "FlucQ";
43	forceFieldFileName = "FQ.frc";
44	cutoffMethod = "shifted_force";
45	cutoffRadius = 9.0;
46	outputFluctuatingCharges = true;
47	runTime = 1e6;
48	sampleTime = 100;
49	statusTime = 10;
50
51	dt = 1;
52	useInitialTime = "false";
53	useInitialExtendedSystemState = "false";
54
55	//tempSet = "true";
56	//thermalTime = 10;
57	</MetaData>
58	<Snapshot>
59	<FrameData>
60	Time: 10000
61	Hmat: {{ 19.713, 0, 0 }, { 0, 19.713, 0 }, { 0, 0, 19.713 }}
62	Thermostat: 0 , 0
63	Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
64	</FrameData>
65	<StuntDoubles>
66	0 pvqj 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0
67	</StuntDoubles>
68	</Snapshot>
69	</OpenMD>