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root/OpenMD/trunk/samples/fluctuating/ewald/ewald_z4.md
Revision: 1975
Committed: Fri Mar 7 17:05:16 2014 UTC (11 years, 5 months ago) by jmichalk
File size: 94761 byte(s)
Log Message:
Fluctuating charge ewald samples

File Contents

# Content
1 <OpenMD version=1>
2 <MetaData>
3 molecule{
4 name = "Pd";
5 atom[0]{
6 type = "Pd";
7 position(0.0, 0.0, 0.0);
8 }
9 }
10
11 molecule{
12 name = "Pt";
13 atom[0]{
14 type = "Pt_FQ";
15 position(0.0, 0.0, 0.0);
16 }
17 }
18
19 component{
20 type = "Pt";
21 nMol = 784;
22 }
23
24 flucQ {
25 propagator = "Langevin";
26 targetTemp = 0.1;
27 tauThermostat = 10.0;
28 dragCoefficient = 0.0001;
29 constrainRegions = "true";
30 }
31
32 electricField = (0,0,1);
33 forceFieldFileName = "PtFQ.frc";
34 forceField = "FlucQ";
35 outputFluctuatingCharges = true;
36 outputElectricField = true;
37 ensemble = NVT;
38 dt = 1;
39 runTime = 1;
40 sampleTime = 1;
41 statusTime = 1;
42
43 cutoffMethod = "ewald_full";
44 cutoffRadius = 9;
45 electrostaticScreeningMethod = "DAMPED";
46 statFileFormat = "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY|ELECTROSTATIC_POTENTIAL|ELECTRONIC_TEMPERATURE";
47 dampingAlpha = 0.3488;
48
49 targetTemp = 300;
50 targetPressure =1;
51 surfaceTension = 0;
52
53 tauThermostat = 1e3;
54 tauBarostat = 1e6;
55
56 tempSet = "false";
57 useInitialTime = "false";
58 useInitialExtendedSystemState = "false";
59
60 ## Last run using OpenMD Version: 2.1 Revision: 1934
61 </MetaData>
62 <Snapshot>
63 <FrameData>
64 Time: 0
65 Hmat: {{ 27.23, 0, 0 }, { 0, 27.23, 0 }, { 0, 0, 27.23 }}
66 Thermostat: 0 , 0
67 Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
68 </FrameData>
69 <StuntDoubles>
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849 779 pv 21.395 25.285 7.78 -6.195777e-06 -1.730822e-04 1.165783e-04
850 780 pv 23.34 25.285 13.615 -1.477236e-04 -1.991278e-04 -3.978902e-05
851 781 pv 21.395 23.34 13.615 1.836425e-04 4.415401e-04 -1.066665e-04
852 782 pv 23.34 23.34 11.67 -2.972320e-05 -6.933006e-05 2.987719e-05
853 783 pv 21.395 25.285 11.67 -6.195777e-06 -1.730822e-04 1.165783e-04
854 </StuntDoubles>
855 </Snapshot>
856 </OpenMD>