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 {
 propagator = "NVT";
 targetTemp = 10.0;
 tauThermostat = 1000.0;
 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:	1871
Committed:	Fri May 10 14:59:13 2013 UTC (12 years, 6 months ago) by gezelter
File size:	1432 byte(s)
Log Message:	Bugs in the FQ samples, fixed for Dump2XYZ to print out charges and electric fields
#	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	1871	propagator = "NVT";
36	gezelter	1766	targetTemp = 10.0;
37	gezelter	1871	tauThermostat = 1000.0;
38	gezelter	1766	dragCoefficient = 0.0001;
39	gezelter	1751	}
40
41	gezelter	1766	statFileFormat = "TIME\|TOTAL_ENERGY\|POTENTIAL_ENERGY\|KINETIC_ENERGY\|TEMPERATURE\|PRESSURE\|VOLUME\|CONSERVED_QUANTITY\|ELECTRONIC_TEMPERATURE";
42
43	gezelter	1751	ensemble = NVE;
44			forceField = "FlucQ";
45			forceFieldFileName = "FQ.frc";
46			cutoffMethod = "shifted_force";
47			cutoffRadius = 9.0;
48			outputFluctuatingCharges = true;
49	gezelter	1766	runTime = 1e6;
50	gezelter	1761	sampleTime = 100;
51	gezelter	1766	statusTime = 10;
52	gezelter	1751
53	gezelter	1766	dt = 1;
54	gezelter	1751	useInitialTime = "false";
55			useInitialExtendedSystemState = "false";
56
57			//tempSet = "true";
58			//thermalTime = 10;
59			</MetaData>
60			<Snapshot>
61			<FrameData>
62			Time: 10000
63			Hmat: {{ 19.713, 0, 0 }, { 0, 19.713, 0 }, { 0, 0, 19.713 }}
64			Thermostat: 0 , 0
65			Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
66			</FrameData>
67			<StuntDoubles>
68	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
69	gezelter	1751	</StuntDoubles>
70			</Snapshot>
71			</OpenMD>