| 1 |
<OpenMD version=1> |
| 2 |
<MetaData> |
| 3 |
|
| 4 |
molecule{ |
| 5 |
name = "SPC"; |
| 6 |
|
| 7 |
atom[0]{ |
| 8 |
type = "o*"; |
| 9 |
position( 0.0, 0.0, -0.06461 ); |
| 10 |
} |
| 11 |
atom[1]{ |
| 12 |
type = "h*"; |
| 13 |
position( 0.0, 0.81649, 0.51275 ); |
| 14 |
} |
| 15 |
atom[2]{ |
| 16 |
type = "h*"; |
| 17 |
position( 0.0, -0.81649, 0.51275 ); |
| 18 |
} |
| 19 |
|
| 20 |
rigidBody[0]{ |
| 21 |
members(0, 1, 2); |
| 22 |
} |
| 23 |
} |
| 24 |
|
| 25 |
molecule { |
| 26 |
name = "Obridge"; |
| 27 |
atom[0] { type = "ob"; } |
| 28 |
} |
| 29 |
molecule { |
| 30 |
name = "SiTet"; |
| 31 |
atom[0] { type = "st"; } |
| 32 |
} |
| 33 |
component{ |
| 34 |
type = Obridge; |
| 35 |
nMol = 384; |
| 36 |
} |
| 37 |
component{ |
| 38 |
type = SiTet; |
| 39 |
nMol = 192; |
| 40 |
} |
| 41 |
component{ |
| 42 |
type = SPC; |
| 43 |
nMol = 36; |
| 44 |
} |
| 45 |
|
| 46 |
forceField = "CLAY"; |
| 47 |
targetTemp = 300; |
| 48 |
targetPressure = 1; |
| 49 |
ensemble="NVE"; |
| 50 |
tauThermostat = 1000; |
| 51 |
tauBarostat = 5e4; |
| 52 |
dt = 2.0; |
| 53 |
runTime = 3e5; |
| 54 |
statusTime = 10.0; |
| 55 |
sampleTime = 500; |
| 56 |
cutoffMethod = "shifted_force"; |
| 57 |
electrostaticScreeningMethod = "damped"; |
| 58 |
dampingAlpha = 0.185; |
| 59 |
cutoffRadius = 10.0; |
| 60 |
</MetaData> |
| 61 |
<Snapshot> |
| 62 |
<FrameData> |
| 63 |
Time: 100000 |
| 64 |
Hmat: {{ 22.90095047, 0, 0 }, { 0, 22.7409478, 0 }, { 0, 0, 30.27135815 }} |
| 65 |
Thermostat: 0.0, 0.0 |
| 66 |
Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
| 67 |
</FrameData> |
| 68 |
<StuntDoubles> |
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| 571 |
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| 572 |
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| 579 |
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| 581 |
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| 583 |
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| 588 |
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| 598 |
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| 602 |
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| 603 |
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| 605 |
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| 606 |
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| 608 |
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| 613 |
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| 614 |
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| 615 |
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| 616 |
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| 618 |
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| 619 |
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| 620 |
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| 621 |
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| 622 |
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| 623 |
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| 626 |
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| 627 |
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| 628 |
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| 629 |
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| 630 |
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| 631 |
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| 632 |
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| 633 |
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| 634 |
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| 635 |
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| 636 |
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| 637 |
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| 638 |
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| 639 |
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| 640 |
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| 641 |
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| 642 |
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| 643 |
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| 644 |
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| 645 |
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| 646 |
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| 647 |
578 pvqj -10.41080643 -13.97739278 14.65499863 -2.096324e-03 3.255968e-03 -8.336167e-03 8.274164e-02 7.526596e-01 -4.732284e-01 -4.502359e-01 -7.921181e-03 -2.029728e-02 1.374176e-02 |
| 648 |
579 pvqj 20.51638613 -4.706454657 -6.318068172 1.349235e-03 -8.137592e-03 -5.424739e-04 2.209587e-01 7.601576e-01 4.005012e-01 4.614503e-01 5.302134e-03 -5.694967e-03 -2.162600e-02 |
| 649 |
580 pvqj 0.6869330598 7.405432009 -7.454956145 3.276950e-03 -3.100709e-03 1.634860e-03 6.087829e-01 -4.344762e-01 -2.456819e-01 6.166476e-01 3.073725e-02 6.283528e-03 -2.673321e-02 |
| 650 |
581 pvqj 5.751032419 -38.29658829 -3.78469388 -2.351620e-03 -1.550205e-03 -3.710526e-04 2.448205e-01 -7.139625e-01 -2.359034e-01 -6.121030e-01 3.813405e-02 -8.841037e-03 -5.079859e-03 |
| 651 |
582 pvqj 0.5800041968 -7.009660564 22.19147876 3.330749e-03 -4.891809e-03 6.312783e-03 7.370859e-01 4.625317e-01 5.883508e-02 4.891903e-01 5.706352e-03 5.271417e-04 2.041470e-02 |
| 652 |
583 pvqj 10.22122469 6.536262327 -2.466739648 2.078068e-03 3.513678e-03 -1.885706e-03 1.858671e-01 -1.371117e-01 7.308149e-01 -6.423110e-01 -1.499328e-03 8.478624e-03 -3.562602e-02 |
| 653 |
584 pvqj -0.658968054 -9.269506364 10.23546066 3.357351e-03 -1.984795e-03 3.905490e-03 2.887385e-01 -6.286163e-01 7.124389e-01 -1.179083e-01 1.041052e-02 4.049385e-04 1.063030e-02 |
| 654 |
585 pvqj -3.015001834 5.649709352 -2.220400079 -2.270953e-03 4.529239e-03 -4.833237e-03 1.641741e-01 9.036861e-01 -2.108709e-01 3.345621e-01 7.433578e-02 3.677602e-02 1.126140e-03 |
| 655 |
586 pvqj 10.10637855 -15.71926243 -16.50050042 -4.283226e-03 -6.958558e-03 1.038676e-02 3.395587e-01 -5.390632e-01 -4.593619e-01 6.189486e-01 -3.390183e-02 -6.024797e-03 -3.657138e-02 |
| 656 |
587 pvqj 0.911710772 -5.420499321 -11.30607752 1.979610e-04 -1.093000e-03 5.086574e-03 8.175629e-01 5.164469e-01 -2.096948e-01 1.445735e-01 -2.600100e-02 -5.611692e-04 6.978551e-03 |
| 657 |
588 pvqj -7.93616538 6.730643781 -17.54869924 2.035119e-03 1.552472e-03 -3.838527e-03 9.566201e-01 6.425351e-02 -1.060046e-02 2.839666e-01 -2.723209e-02 2.317799e-02 -2.759916e-02 |
| 658 |
589 pvqj 9.450063101 -5.767187705 18.80398813 1.016119e-02 4.226567e-04 2.191562e-03 8.601040e-01 9.077533e-04 -3.778342e-01 3.427267e-01 5.901256e-03 6.671534e-03 -1.129898e-02 |
| 659 |
590 pvqj 9.59552545 7.635604195 -13.37100768 2.016851e-03 1.741447e-03 4.146197e-04 7.376938e-01 1.861746e-01 -7.673011e-02 6.444062e-01 -2.450037e-02 -2.114081e-03 -1.607447e-02 |
| 660 |
591 pvqj -11.23822333 -18.00039822 14.93633444 -7.343966e-03 2.500196e-03 6.159166e-03 3.538832e-01 -5.040725e-01 7.268737e-01 3.038621e-01 -2.276349e-02 -6.131484e-03 -2.843920e-02 |
| 661 |
592 pvqj 20.77748021 8.603264923 -4.79443943 -7.395055e-04 4.055130e-04 1.195955e-02 6.290330e-01 -5.495208e-01 2.330955e-01 4.980069e-01 -3.268805e-03 2.373056e-03 -2.009539e-03 |
| 662 |
593 pvqj 8.657021763 -16.00881782 -19.82288653 1.481788e-03 -4.185182e-03 1.051839e-03 3.137937e-02 3.936081e-01 9.005044e-01 1.821534e-01 -3.760692e-02 7.534548e-03 4.853238e-03 |
| 663 |
594 pvqj -3.617360709 -17.23713105 15.31282536 1.737962e-04 4.965569e-03 2.265575e-03 7.220180e-01 -3.620804e-01 5.164881e-01 -2.843024e-01 -3.008917e-02 -4.326479e-03 3.187323e-02 |
| 664 |
595 pvqj -1.285347797 -15.36912707 13.879691 1.255356e-03 -2.940046e-04 3.060847e-03 8.356227e-01 -1.457152e-01 4.828639e-01 2.175872e-01 -1.416845e-02 1.499907e-02 -1.643046e-02 |
| 665 |
596 pvqj 4.01799899 -4.378616889 -12.62788922 -6.929710e-03 -7.903641e-03 3.572198e-03 3.453740e-01 5.472738e-01 -6.951530e-01 -3.130025e-01 3.261361e-03 -1.275502e-02 2.343399e-02 |
| 666 |
597 pvqj -0.6534335922 3.418269306 9.406594467 5.682397e-03 -6.236175e-03 1.593127e-03 8.553744e-01 -3.613002e-01 6.394936e-02 3.656600e-01 -6.993889e-04 3.617336e-03 -4.643335e-03 |
| 667 |
598 pvqj 11.88103248 -8.867080147 -0.3153434015 6.241734e-03 3.794414e-03 -4.662380e-03 8.344073e-02 2.661596e-01 4.869946e-01 8.276672e-01 1.511428e-02 9.325225e-03 -2.317689e-02 |
| 668 |
599 pvqj -1.380869699 -15.66896823 7.933570621 3.918269e-03 3.302066e-03 -1.300298e-03 8.086412e-01 -5.541238e-01 1.409966e-01 -1.384418e-01 1.172648e-02 1.057085e-02 5.822049e-03 |
| 669 |
600 pvqj -9.267189835 -15.88461537 -0.4661962508 -3.806646e-04 -2.296741e-03 -2.795620e-03 1.373193e-01 -3.338072e-01 -4.444946e-01 -8.198419e-01 -1.161548e-02 -1.483905e-02 1.010183e-02 |
| 670 |
601 pvqj -11.60315988 -17.93739402 1.050747621 2.469932e-03 1.193016e-03 -6.346390e-03 6.258254e-01 -5.967719e-01 -8.421636e-02 -4.950893e-01 -3.408870e-02 -1.345213e-02 3.578239e-03 |
| 671 |
602 pvqj -11.45492716 17.34603157 16.13082502 -6.357913e-04 5.230184e-03 -5.498172e-03 7.934819e-01 -1.084955e-01 1.569503e-02 5.986391e-01 -1.063836e-03 3.815290e-03 1.047018e-02 |
| 672 |
603 pvqj -16.47769656 17.87611931 -10.19284192 -1.411467e-03 8.445953e-04 -7.628575e-03 5.513073e-01 -1.608769e-01 -8.092593e-01 -1.236056e-01 -1.853969e-02 3.654649e-03 1.030923e-02 |
| 673 |
604 pvqj 22.57669168 27.01099485 -6.90130711 1.708785e-03 -1.834090e-03 -3.682508e-03 2.919044e-01 2.164929e-01 2.215918e-01 9.048866e-01 1.379207e-02 3.950316e-03 1.144335e-02 |
| 674 |
605 pvqj 9.598159082 10.2310849 0.4728029516 6.299434e-03 6.314454e-03 -2.362538e-03 2.330724e-01 -8.736942e-01 4.030991e-01 -1.408786e-01 -8.971788e-03 -9.114314e-04 -7.524699e-02 |
| 675 |
606 pvqj -1.286950364 -13.3509921 10.47439607 -6.288517e-03 8.616907e-04 -1.534971e-03 7.455711e-01 -2.574152e-01 -5.278623e-01 -3.149961e-01 -3.902157e-04 1.466963e-02 -1.555946e-02 |
| 676 |
607 pvqj -2.094172415 42.40005489 -9.264231857 7.056250e-04 3.085367e-03 -4.803028e-03 1.029903e-01 5.290265e-01 -8.367871e-01 -9.649515e-02 -9.127352e-03 8.702148e-03 -2.850236e-02 |
| 677 |
608 pvqj -12.16534999 7.455413712 2.618431448 3.462066e-03 2.726400e-03 -5.794023e-04 1.480020e-01 -1.292524e-02 -6.433075e-01 -7.510552e-01 6.700069e-03 -3.052733e-02 2.189146e-02 |
| 678 |
609 pvqj -27.47860744 6.358342032 0.3808414971 -2.824553e-03 -4.421473e-03 -6.381796e-04 1.782117e-01 -4.008817e-01 8.931707e-01 -9.889673e-02 -3.528287e-02 1.388821e-02 4.512657e-02 |
| 679 |
610 pvqj 25.24878045 6.597080337 11.57400178 -8.277521e-04 -3.800464e-03 -2.264278e-03 2.528979e-02 3.108968e-01 -9.469867e-01 -7.694004e-02 -6.227616e-03 -1.457788e-03 9.697609e-03 |
| 680 |
611 pvqj 5.609849363 7.266479174 11.22882353 9.720195e-04 -1.323554e-03 -5.607156e-04 6.429278e-01 3.561058e-01 -1.574207e-03 6.781077e-01 1.254474e-02 -5.915196e-03 1.628829e-02 |
| 681 |
</StuntDoubles> |
| 682 |
</Snapshot> |
| 683 |
</OpenMD> |
