fluctuating/tip4p/1Water_FQ.md

<OpenMD version=1>
  <MetaData>

molecule {
  name = "TIP4P_FQ";

  atom[0]{
    type = "O_TIP4P_FQ";
    position( 0.0, 0.0, -0.06556 );
  }
  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);
  }
  constrainTotalCharge = true;
}
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:	1870
Committed:	Tue May 7 19:09:54 2013 UTC (12 years, 2 months ago) by gezelter
File size:	1409 byte(s)
Log Message:	Chasing down bugs in the TIP4P_FQ model.
#	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	gezelter	1870	position( 0.0, 0.0, -0.06556 );
10	gezelter	1751	}
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	gezelter	1870	constrainTotalCharge = true;
28	gezelter	1751	}
29			component{
30			type = "TIP4P_FQ";
31			nMol = 1;
32			}
33
34			flucQ {
35	gezelter	1766	targetTemp = 10.0;
36	gezelter	1751	tauThermostat = 10.0;
37	gezelter	1766	dragCoefficient = 0.0001;
38	gezelter	1751	}
39
40	gezelter	1766	statFileFormat = "TIME\|TOTAL_ENERGY\|POTENTIAL_ENERGY\|KINETIC_ENERGY\|TEMPERATURE\|PRESSURE\|VOLUME\|CONSERVED_QUANTITY\|ELECTRONIC_TEMPERATURE";
41
42	gezelter	1751	ensemble = NVE;
43			forceField = "FlucQ";
44			forceFieldFileName = "FQ.frc";
45			cutoffMethod = "shifted_force";
46			cutoffRadius = 9.0;
47			outputFluctuatingCharges = true;
48	gezelter	1766	runTime = 1e6;
49	gezelter	1761	sampleTime = 100;
50	gezelter	1766	statusTime = 10;
51	gezelter	1751
52	gezelter	1766	dt = 1;
53	gezelter	1751	useInitialTime = "false";
54			useInitialExtendedSystemState = "false";
55
56			//tempSet = "true";
57			//thermalTime = 10;
58			</MetaData>
59			<Snapshot>
60			<FrameData>
61			Time: 10000
62			Hmat: {{ 19.713, 0, 0 }, { 0, 19.713, 0 }, { 0, 0, 19.713 }}
63			Thermostat: 0 , 0
64			Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
65			</FrameData>
66			<StuntDoubles>
67	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
68	gezelter	1751	</StuntDoubles>
69			</Snapshot>
70			</OpenMD>