fluctuating/tip4p/2waterFQ.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 = 2;
}


ensemble = NVE;
forceField = "FlucQ";
forceFieldFileName = "FQ.frc";
cutoffMethod = "shifted_force";
cutoffRadius = 9.0;
outputFluctuatingCharges = true;

flucQ {
 targetTemp = 1.0;
 tauThermostat = 10.0;
}


dt = 0.1;
runTime = 1e4;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

sampleTime = 1;
statusTime = 1;
  </MetaData>
  <Snapshot>
    <FrameData>
        Time: 20000
        Hmat: {{ 19.713, 0, 0 }, { 0, 19.713, 0 }, { 0, 0, 19.713 }}
    </FrameData>
    <StuntDoubles>
         0    pvqj          0.0 0.0 0.0 -9.930000e-04 -2.397000e-03 -1.573000e-03  5.072750e-01 -7.075410e-01  3.148250e-01 -3.780790e-01  1.549000e-03  3.620000e-03  1.009100e-02
         1    pvqj          5.0 0.0 0.0 -2.782000e-03 -6.600000e-04  4.056000e-03  9.326000e-03  1.858280e-01 -9.793550e-01 -7.903000e-02 -6.290000e-04 -1.134100e-02 -1.901100e-02
    </StuntDoubles>
  </Snapshot>
</OpenMD>
Revision:	1766
Committed:	Thu Jul 5 17:08:25 2012 UTC (13 years ago) by gezelter
File size:	1374 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 = 2;
31			}
32
33
34			ensemble = NVE;
35			forceField = "FlucQ";
36			forceFieldFileName = "FQ.frc";
37			cutoffMethod = "shifted_force";
38			cutoffRadius = 9.0;
39			outputFluctuatingCharges = true;
40
41	gezelter	1761	flucQ {
42			targetTemp = 1.0;
43			tauThermostat = 10.0;
44			}
45
46
47	gezelter	1766	dt = 0.1;
48	gezelter	1751	runTime = 1e4;
49			useInitialTime = "false";
50			useInitialExtendedSystemState = "false";
51
52	gezelter	1766	sampleTime = 1;
53			statusTime = 1;
54	gezelter	1751	</MetaData>
55			<Snapshot>
56			<FrameData>
57			Time: 20000
58			Hmat: {{ 19.713, 0, 0 }, { 0, 19.713, 0 }, { 0, 0, 19.713 }}
59			</FrameData>
60			<StuntDoubles>
61			0 pvqj 0.0 0.0 0.0 -9.930000e-04 -2.397000e-03 -1.573000e-03 5.072750e-01 -7.075410e-01 3.148250e-01 -3.780790e-01 1.549000e-03 3.620000e-03 1.009100e-02
62			1 pvqj 5.0 0.0 0.0 -2.782000e-03 -6.600000e-04 4.056000e-03 9.326000e-03 1.858280e-01 -9.793550e-01 -7.903000e-02 -6.290000e-04 -1.134100e-02 -1.901100e-02
63			</StuntDoubles>
64			</Snapshot>
65			</OpenMD>