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.
#	User	Rev	Content
1	gezelter	1751	<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	gezelter	1766	targetTemp = 10.0;
35	gezelter	1751	tauThermostat = 10.0;
36	gezelter	1766	dragCoefficient = 0.0001;
37	gezelter	1751	}
38
39	gezelter	1766	statFileFormat = "TIME\|TOTAL_ENERGY\|POTENTIAL_ENERGY\|KINETIC_ENERGY\|TEMPERATURE\|PRESSURE\|VOLUME\|CONSERVED_QUANTITY\|ELECTRONIC_TEMPERATURE";
40
41	gezelter	1751	ensemble = NVE;
42			forceField = "FlucQ";
43			forceFieldFileName = "FQ.frc";
44			cutoffMethod = "shifted_force";
45			cutoffRadius = 9.0;
46			outputFluctuatingCharges = true;
47	gezelter	1766	runTime = 1e6;
48	gezelter	1761	sampleTime = 100;
49	gezelter	1766	statusTime = 10;
50	gezelter	1751
51	gezelter	1766	dt = 1;
52	gezelter	1751	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	gezelter	1761	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	gezelter	1751	</StuntDoubles>
68			</Snapshot>
69			</OpenMD>