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, 1 month ago) by gezelter
Original Path:	*branches/development/samples/fluctuating/tip4p/2waterFQ.md*
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.
#	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 = 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	flucQ {
42	targetTemp = 1.0;
43	tauThermostat = 10.0;
44	}
45
46
47	dt = 0.1;
48	runTime = 1e4;
49	useInitialTime = "false";
50	useInitialExtendedSystemState = "false";
51
52	sampleTime = 1;
53	statusTime = 1;
54	</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>