Simple Dynamics Lesson,
Output File Simple Dynamics Lesson,
Output FileDISCOVER Molecular Simulation Program Version: 95.0 Beta Date: Tue Nov 8 13:27:25 1994 User Name: marj Host Name: iris90 Host Type: iris ---------------------------------------------------------------- Licensed by BIOSYM Technologies to BIOSYM SAN DIEGO ---------------------------------------------------------------- NLS: License for Discover_Pgm Checked Out randomSeed is set to 330047The randomSeed variable would have to be set to the same number if you wanted to repeat a run exactly.
Line 7:BTCL> beginLines from the input file are printed in the output file, so that you have a permanent record of the calculation conditions.
INPUT FILES ___________ File Type Name --------- ---- Forcefield /ax10/bioroot/develop/release950/irix51r4/biosym_lib/cvff.xfrc Molecular data cyclo01.mdf Coordinate cyclo01.carThe above were the default forcefield and molecule-specification files.
This sets up the equilibration stage of the dynamics simulation:
Line 10:BTCL> dynamics \
time = 1000.0 timestep = 1.0 \
initial_temperature = 298.0 +boltzmann \
ensemble = nvt temperature_control_method = velocity_scaling \
integration_method = Velocity_verlet \
temperature = 298.0 temperature_window = 10 \
deviation = 5000 \
execute +before frequency = 10 last_step = 0 +after \
command = {print output \
+instant \
+average \
+batch_average \
batch_size = 10 \
+total_energy \
+kinetic_energy \
+potential_energy \
+temperature}
MOLECULAR TOPOLOGY
__________________
Number of molecules: 1
Number of residues: 5
Number of atoms: 61
Number of atom types: 12
Number of bonds: 62
Number of angles: 112
Number of torsions: 162
Number of out-of-planes: 13
FORCEFIELD OPTIONS
__________________
Name : cvff_nocross_nomorse
# of automatic parameters : 0
NONBOND ENERGY CUTOFFS
______________________
Cutoff (A) Spline Width (A) Buffer Width (A)
vdW 9.50 1.00 0.50
Coulomb 9.50 1.00 0.50
Summation method for vdW : Group based
Summation method for Coulomb : Group based
Dielectric : 1.00
MOLECULAR DYNAMICS
__________________
Ensemble : NVT
Temperature : 298.00 K
Control Method : Direct Velocity Scaling, Temp. Window = 10.00 K
Timestep : 1.00 fs
Duration : 1000.00 fs
Integration Method : Velocity Verlet
Initial Velocities : Random Velocities from Boltzmann distribution
Initial Temp. : 298.00 K
Total Energy
------------
Time Tot. E. Tot. E. Tot. E. Kin. E. Kin. E. Kin. E. Pot. E. Pot. E. Pot. E.
fs kcal/mol kcal/mol kcal/mol kcal/mol kcal/mol kcal/mol kcal/mol kcal/mol kcal/mol
instant running batch instant running batch instant running batch
0.00 69.802 69.802 69.802 52.384 52.384 52.384 17.418 17.418 17.418
10.00 113.827 102.100 102.100 52.384 52.384 52.384 61.443 49.716 49.716
20.00 125.086 109.922 117.745 52.384 52.351 52.317 72.702 57.572 65.427
30.00 122.933 113.397 120.345 52.384 52.279 52.137 70.549 61.117 68.208
40.00 121.375 114.997 119.799 51.290 52.267 52.229 70.085 62.730 67.570
50.00 135.793 117.495 127.486 52.155 52.291 52.386 83.637 65.204 75.100
60.00 133.182 120.449 135.222 54.044 52.326 52.501 79.139 68.124 82.721
70.00 119.551 120.917 123.720 52.712 52.396 52.818 66.839 68.521 70.903
80.00 122.414 121.091 122.310 52.648 52.386 52.318 69.766 68.705 69.992
90.00 129.731 121.843 127.856 51.447 52.353 52.091 78.284 69.489 75.764
100.00 125.048 122.413 127.546 52.384 52.371 52.530 72.665 70.042 75.016
110.00 119.206 122.384 122.098 50.944 52.359 52.237 68.263 70.025 69.861
120.00 118.386 122.091 118.870 51.713 52.370 52.494 66.673 69.721 66.376
130.00 127.555 122.130 122.591 52.537 52.359 52.230 75.018 69.770 70.361
140.00 122.819 122.373 125.531 53.994 52.403 52.974 68.825 69.969 72.557
150.00 136.422 122.611 125.953 52.384 52.399 52.337 84.038 70.213 73.616
160.00 121.187 123.238 132.638 52.384 52.396 52.355 68.803 70.842 80.283
170.00 116.358 122.980 118.845 53.184 52.433 53.020 63.175 70.547 65.824
180.00 111.023 122.467 113.743 52.617 52.477 53.236 58.406 69.989 60.507
190.00 122.374 122.052 114.595 52.384 52.474 52.414 69.990 69.578 62.180
200.00 124.485 122.168 124.374 52.913 52.462 52.223 71.572 69.707 72.151
210.00 124.735 122.237 123.604 52.197 52.475 52.747 72.538 69.761 70.857
220.00 128.769 122.509 128.239 50.833 52.454 52.014 77.936 70.055 76.225
230.00 119.052 122.731 127.610 52.384 52.453 52.424 66.669 70.278 75.186
240.00 123.210 122.726 122.611 54.065 52.438 52.107 69.145 70.288 70.505
250.00 111.244 122.393 114.399 51.351 52.453 52.810 59.892 69.940 61.588
260.00 111.166 122.024 112.805 51.293 52.458 52.573 59.873 69.566 60.232
270.00 122.930 121.858 117.544 50.919 52.447 52.175 72.011 69.411 65.370
280.00 127.110 122.020 126.378 51.776 52.429 51.920 75.334 69.591 74.458
290.00 127.870 122.219 127.806 51.574 52.429 52.433 76.296 69.791 75.373
300.00 123.023 122.383 127.115 53.376 52.425 52.329 69.646 69.957 74.785
310.00 117.671 122.241 118.004 53.732 52.438 52.820 63.940 69.803 65.184
320.00 118.681 122.220 121.554 52.384 52.439 52.473 66.298 69.781 69.081
330.00 123.919 122.142 119.661 52.384 52.417 51.696 71.536 69.726 67.965
340.00 128.215 122.328 128.444 52.732 52.410 52.190 75.483 69.918 76.254
350.00 116.868 122.282 120.716 53.137 52.423 52.847 63.730 69.859 67.868
360.00 121.825 122.246 121.004 52.632 52.414 52.096 69.192 69.833 68.908
370.00 121.408 122.253 122.498 53.473 52.419 52.623 67.934 69.834 69.875
380.00 114.569 122.176 119.341 53.503 52.443 53.308 61.066 69.734 66.033
390.00 129.253 122.135 120.575 52.384 52.445 52.523 76.869 69.691 68.052
400.00 127.184 122.287 128.208 51.933 52.448 52.576 75.252 69.839 75.633
410.00 132.045 122.488 130.532 52.543 52.441 52.172 79.502 70.047 78.361
420.00 119.222 122.575 126.133 52.384 52.452 52.906 66.838 70.123 73.227
430.00 121.168 122.508 119.677 52.233 52.431 51.542 68.935 70.076 68.135
440.00 125.817 122.525 123.257 52.384 52.428 52.290 73.434 70.097 70.967
450.00 122.538 122.575 124.807 51.934 52.418 51.968 70.603 70.158 72.839
460.00 140.876 122.814 133.541 51.653 52.409 52.016 89.223 70.405 81.525
470.00 125.715 123.001 131.623 51.537 52.409 52.433 74.178 70.592 79.189
480.00 121.687 123.077 126.640 52.384 52.402 52.041 69.303 70.675 74.600
490.00 114.723 122.902 114.504 52.384 52.410 52.807 62.340 70.492 61.698
500.00 125.373 122.915 123.534 53.059 52.405 52.175 72.314 70.509 71.359
510.00 130.123 123.069 130.778 52.384 52.396 51.946 77.739 70.673 78.832
520.00 121.828 123.104 124.901 53.507 52.409 53.048 68.320 70.695 71.854
530.00 127.625 123.089 122.284 51.709 52.405 52.213 75.916 70.683 70.071
540.00 132.411 123.177 127.860 52.384 52.404 52.339 80.027 70.773 75.522
550.00 143.757 123.416 136.348 51.561 52.405 52.441 92.196 71.012 83.907
560.00 128.928 123.643 136.114 54.016 52.404 52.355 74.912 71.239 83.760
570.00 136.459 123.731 128.657 52.384 52.397 52.034 84.075 71.334 76.623
580.00 124.920 123.924 134.893 52.384 52.395 52.280 72.536 71.528 82.613
590.00 127.263 123.962 126.192 52.384 52.398 52.549 74.880 71.564 73.643
600.00 117.967 123.905 120.530 54.080 52.411 53.182 63.887 71.494 67.348
610.00 122.037 123.827 119.155 52.081 52.407 52.181 69.957 71.420 66.975
620.00 119.571 123.781 120.978 51.287 52.410 52.615 68.285 71.371 68.363
630.00 124.391 123.766 122.860 53.764 52.407 52.179 70.627 71.360 70.681
640.00 122.509 123.747 122.523 50.643 52.407 52.434 71.866 71.340 70.090
650.00 119.802 123.725 122.313 52.502 52.411 52.662 67.300 71.314 69.651
660.00 112.352 123.618 116.664 52.308 52.413 52.526 60.044 71.205 64.139
670.00 123.167 123.575 120.736 53.580 52.416 52.621 69.587 71.159 68.115
680.00 123.261 123.569 123.163 53.452 52.421 52.749 69.809 71.148 70.414
690.00 121.090 123.507 119.310 52.384 52.424 52.672 68.706 71.083 66.638
700.00 128.298 123.547 126.271 52.101 52.414 51.677 76.196 71.133 74.594
710.00 124.460 123.595 126.970 52.384 52.417 52.658 72.076 71.178 74.311
720.00 124.549 123.607 124.473 52.209 52.420 52.603 72.340 71.187 71.871
730.00 122.604 123.570 120.933 52.384 52.422 52.592 70.220 71.148 68.341
740.00 132.437 123.606 126.197 52.384 52.417 52.070 80.054 71.188 74.127
750.00 129.717 123.729 132.820 52.928 52.421 52.711 76.790 71.307 80.109
760.00 116.846 123.760 126.098 52.384 52.417 52.064 64.462 71.343 74.034
770.00 118.763 123.610 112.194 52.384 52.413 52.174 66.379 71.196 60.020
780.00 120.479 123.560 119.742 52.424 52.411 52.256 68.056 71.149 67.486
790.00 130.555 123.567 124.123 51.924 52.405 51.904 78.631 71.162 72.219
800.00 118.304 123.575 124.199 51.141 52.399 51.919 67.163 71.176 72.280
810.00 133.611 123.657 130.193 53.552 52.401 52.541 80.059 71.256 77.653
820.00 122.692 123.694 126.680 52.542 52.406 52.868 70.151 71.287 73.813
830.00 138.781 123.799 132.419 53.831 52.404 52.225 84.950 71.395 80.194
840.00 127.507 123.875 130.168 51.206 52.409 52.790 76.301 71.466 77.378
850.00 127.997 123.930 128.542 51.935 52.407 52.278 76.062 71.522 76.264
860.00 122.540 123.944 125.141 53.816 52.410 52.643 68.724 71.534 72.498
870.00 121.268 123.899 120.042 51.806 52.408 52.277 69.462 71.490 67.765
880.00 119.533 123.879 122.132 52.384 52.411 52.638 67.149 71.468 69.494
890.00 117.218 123.810 117.748 52.907 52.414 52.674 64.311 71.396 65.074
900.00 117.423 123.749 118.290 52.384 52.416 52.605 65.039 71.332 65.685
910.00 117.196 123.656 115.361 51.377 52.417 52.510 65.819 71.239 62.850
920.00 122.837 123.660 124.002 52.384 52.412 51.966 70.453 71.248 72.035
930.00 125.703 123.619 119.827 52.384 52.412 52.346 73.319 71.207 67.481
940.00 135.988 123.731 134.121 52.131 52.410 52.296 83.858 71.320 81.824
950.00 132.512 123.865 136.459 52.384 52.404 51.787 80.128 71.461 84.673
960.00 112.329 123.801 117.790 52.214 52.404 52.446 60.115 71.397 65.344
970.00 125.377 123.778 121.546 53.016 52.402 52.163 72.362 71.376 69.384
980.00 131.433 123.845 130.324 52.384 52.401 52.293 79.049 71.444 78.032
990.00 127.475 123.898 129.149 53.933 52.406 52.967 73.542 71.492 76.182
1000.00 121.908 123.884 122.421 52.333 52.405 52.224 69.575 71.479 70.197
Thermodynamic State
-------------------
Time Temp. Temp. Temp.
fs K K K
instant running batch
0.00 298.000 298.000 298.000
10.00 298.000 298.000 298.000
20.00 298.000 297.811 297.622
30.00 298.000 297.406 296.595
40.00 291.775 297.334 297.119
50.00 296.701 297.470 298.012
60.00 307.442 297.669 298.669
70.00 299.865 298.069 300.467
80.00 299.502 298.014 297.624
90.00 292.670 297.827 296.337
100.00 298.000 297.927 298.829
110.00 289.807 297.858 297.166
120.00 294.185 297.922 298.626
130.00 298.869 297.861 297.127
140.00 307.161 298.111 301.357
150.00 298.000 298.086 297.735
160.00 298.000 298.070 297.833
170.00 302.551 298.279 301.622
180.00 299.329 298.533 302.849
190.00 298.000 298.514 298.173
200.00 301.010 298.443 297.087
210.00 296.938 298.520 300.067
220.00 289.176 298.401 295.895
230.00 298.000 298.393 298.229
240.00 307.564 298.311 296.423
250.00 292.127 298.396 300.426
260.00 291.793 298.422 299.075
270.00 289.665 298.362 296.809
280.00 294.541 298.255 295.361
290.00 293.395 298.256 298.280
300.00 303.647 298.237 297.690
310.00 305.667 298.309 300.480
320.00 298.000 298.315 298.509
330.00 298.000 298.187 294.089
340.00 299.981 298.149 296.898
350.00 302.287 298.221 300.637
360.00 299.414 298.169 296.363
370.00 304.198 298.201 299.359
380.00 304.368 298.334 303.259
390.00 298.000 298.346 298.791
400.00 295.435 298.365 299.091
410.00 298.906 298.326 296.793
420.00 298.000 298.389 300.972
430.00 297.143 298.269 293.209
440.00 298.000 298.251 297.467
450.00 295.442 298.192 295.634
460.00 293.843 298.143 295.907
470.00 293.182 298.146 298.282
480.00 298.000 298.102 296.047
490.00 298.000 298.149 300.405
500.00 301.843 298.122 296.814
510.00 298.000 298.071 295.510
520.00 304.392 298.142 301.776
530.00 294.162 298.121 297.026
540.00 298.000 298.114 297.745
550.00 293.317 298.118 298.327
560.00 307.284 298.113 297.835
570.00 298.000 298.076 296.009
580.00 298.000 298.065 297.410
590.00 298.000 298.079 298.937
600.00 307.650 298.154 302.538
610.00 296.276 298.132 296.844
620.00 291.760 298.151 299.317
630.00 305.851 298.130 296.835
640.00 288.096 298.133 298.284
650.00 298.671 298.155 299.585
660.00 297.571 298.165 298.807
670.00 304.807 298.183 299.348
680.00 304.078 298.211 300.078
690.00 298.000 298.231 299.640
700.00 296.393 298.171 293.981
710.00 298.000 298.190 299.562
720.00 297.005 298.205 299.244
730.00 298.000 298.218 299.185
740.00 298.000 298.191 296.213
750.00 301.095 298.213 299.861
760.00 298.000 298.187 296.179
770.00 298.000 298.169 296.807
780.00 298.228 298.157 297.273
790.00 295.386 298.121 295.270
800.00 290.929 298.086 295.358
810.00 304.643 298.096 298.892
820.00 298.899 298.129 300.752
830.00 306.230 298.116 297.096
840.00 291.299 298.142 300.308
850.00 295.445 298.133 297.399
860.00 306.148 298.149 299.473
870.00 294.710 298.140 297.395
880.00 298.000 298.155 299.446
890.00 300.974 298.172 299.652
900.00 298.000 298.184 299.261
910.00 292.274 298.190 298.720
920.00 298.000 298.162 295.625
930.00 298.000 298.158 297.787
940.00 296.560 298.151 297.502
950.00 298.000 298.114 294.603
960.00 297.032 298.116 298.353
970.00 301.596 298.102 296.741
980.00 298.000 298.096 297.481
990.00 306.813 298.128 301.316
1000.00 297.712 298.118 297.092
Dynamics Summary
________________
This is the dynamics summary for the equilibration stage of the
dynamics simulation.
Initial Final Average Std. Dev. ------- ----- ------- --------- Tot. energy (kcal/mol) 69.802 121.908 123.884 6.852 Pot. energy (kcal/mol) 17.418 69.575 71.479 6.951 Kin. energy (kcal/mol) 52.384 52.333 52.405 0.777 Temperature (K) 298.000 297.712 298.118 4.420 Time used by 1000 steps is 0 hours 0 mins 38.53 secs (0.039 secs per step) Line 28:BTCL> writeFile coordinate filename = .corThis sets up the data-collection stage of the dynamics simulation.
Line 30:BTCL> dynamics \
time = 1000.0 timestep = 1.0 -boltzmann \
ensemble = nvt temperature_control_method = velocity_scaling \
integration_method = Velocity_verlet \
temperature = 298.0 temperature_window = 10 \
deviation = 5000 \
execute +before frequency = 10 last_step = 0 +after \
command = {print output \
+instant \
+average \
+batch_average \
batch_size = 10 \
+total_energy \
+kinetic_energy \
+potential_energy \
+temperature} \
execute +before frequency = 10 last_step = 0 +after \
command = {print table \
+instant \
+average \
+batch_average \
+batch_sd \
batch_size = 10 \
+total_energy \
+kinetic_energy \
+potential_energy \
+temperature} \
execute +before frequency = 10 last_step = 0 +after \
command = {print archive +coordinates}
MOLECULAR DYNAMICS
__________________
Ensemble : NVT
Temperature : 298.00 K
Control Method : Direct Velocity Scaling, Temp. Window = 10.00 K
Timestep : 1.00 fs
Duration : 1000.00 fs
Integration Method : Velocity Verlet
Initial Velocities : Velocities from Dynamics Restart Data
Total Energy
------------
Time Tot. E. Tot. E. Tot. E. Kin. E. Kin. E. Kin. E. Pot. E. Pot. E. Pot. E.
fs kcal/mol kcal/mol kcal/mol kcal/mol kcal/mol kcal/mol kcal/mol kcal/mol kcal/mol
instant running batch instant running batch instant running batch
0.00 121.908 121.908 121.908 52.333 52.333 52.333 69.575 69.575 69.575
10.00 117.319 120.097 120.097 52.915 52.750 52.750 64.404 67.347 67.347
20.00 115.252 117.786 115.475 52.713 52.728 52.705 62.539 65.059 62.770
30.00 122.938 118.093 118.708 51.217 52.407 51.766 71.721 65.686 66.941
40.00 121.027 119.000 121.718 50.962 52.453 52.589 70.065 66.547 69.129
50.00 115.686 118.781 117.905 52.175 52.564 53.010 63.511 66.217 64.895
60.00 117.563 118.555 117.427 51.156 52.372 51.412 66.407 66.183 66.015
70.00 112.610 118.432 117.695 52.384 52.377 52.410 60.226 66.055 65.285
80.00 120.088 118.345 117.735 51.619 52.293 51.699 68.469 66.052 66.036
90.00 137.426 119.418 128.005 52.384 52.243 51.845 85.042 67.176 76.160
100.00 124.582 120.578 131.010 53.144 52.303 52.839 71.438 68.275 78.171
110.00 119.740 120.661 121.491 53.175 52.352 52.846 66.565 68.309 68.645
120.00 127.204 120.896 123.482 52.972 52.331 52.102 74.232 68.565 71.380
130.00 129.328 121.417 127.673 52.853 52.317 52.147 76.475 69.100 75.526
140.00 131.379 122.101 130.988 52.443 52.296 52.027 78.937 69.804 78.961
150.00 133.294 122.798 132.554 52.314 52.271 51.923 80.980 70.526 80.631
160.00 119.283 123.193 129.123 52.384 52.282 52.442 66.899 70.911 76.681
170.00 122.598 122.961 119.256 52.104 52.303 52.636 70.494 70.659 66.620
180.00 129.883 123.023 124.075 52.384 52.306 52.362 77.500 70.717 71.713
190.00 134.274 123.545 132.932 51.835 52.304 52.260 82.440 71.241 80.672
200.00 123.977 123.856 129.777 53.820 52.327 52.769 70.157 71.529 77.008
210.00 110.550 123.504 116.450 52.384 52.351 52.830 58.166 71.153 63.620
220.00 127.785 123.383 120.843 52.450 52.346 52.249 75.335 71.036 68.595
230.00 128.418 123.436 124.612 52.384 52.349 52.399 76.034 71.088 72.213
240.00 129.953 123.738 130.678 52.740 52.346 52.289 77.213 71.392 78.389
250.00 122.178 123.760 124.300 51.064 52.362 52.737 71.114 71.399 71.563
260.00 130.505 123.931 128.196 52.311 52.335 51.676 78.194 71.596 76.520
270.00 130.535 124.175 130.526 53.932 52.356 52.889 76.603 71.819 77.638
280.00 126.602 124.238 125.937 52.762 52.357 52.397 73.841 71.881 73.540
290.00 114.541 124.081 119.666 53.243 52.379 52.974 61.298 71.702 66.692
300.00 112.486 123.701 112.682 51.805 52.368 52.050 60.681 71.333 60.633
310.00 114.424 123.304 111.397 52.384 52.362 52.186 62.040 70.942 59.212
320.00 119.319 123.130 117.735 51.857 52.338 51.600 67.462 70.792 66.135
330.00 114.297 122.891 115.245 51.048 52.344 52.540 63.249 70.547 62.705
340.00 124.440 122.852 121.582 52.345 52.338 52.148 72.095 70.514 69.434
350.00 134.443 123.039 129.382 54.060 52.328 51.991 80.383 70.710 77.391
360.00 130.431 123.162 127.459 52.384 52.341 52.799 78.047 70.820 74.660
370.00 132.414 123.389 131.573 51.576 52.334 52.065 80.838 71.055 79.509
380.00 132.125 123.664 133.839 52.384 52.343 52.658 79.741 71.321 81.181
390.00 129.542 123.855 131.099 53.567 52.349 52.602 75.974 71.505 78.498
400.00 140.324 124.177 136.732 52.694 52.342 52.078 87.630 71.834 84.654
410.00 132.063 124.453 135.501 52.384 52.355 52.866 79.679 72.098 82.635
420.00 131.117 124.565 129.170 52.241 52.367 52.857 78.876 72.198 76.313
430.00 120.400 124.566 124.589 52.981 52.380 52.939 67.418 72.185 71.650
440.00 112.449 124.377 116.255 51.723 52.391 52.838 60.726 71.986 63.417
450.00 113.963 124.191 116.033 52.384 52.396 52.602 61.579 71.796 63.430
460.00 103.168 123.926 112.008 52.384 52.391 52.168 50.784 71.536 59.840
470.00 120.787 123.677 112.192 51.426 52.393 52.528 69.362 71.283 59.664
480.00 120.683 123.615 120.688 53.171 52.391 52.258 67.512 71.224 68.430
490.00 117.424 123.542 120.063 53.484 52.405 53.101 63.941 71.137 66.962
500.00 125.392 123.486 120.714 50.731 52.399 52.116 74.661 71.086 68.597
510.00 131.118 123.640 131.341 53.826 52.404 52.630 77.292 71.236 78.712
520.00 131.257 123.768 130.295 51.186 52.390 51.694 80.071 71.377 78.601
530.00 115.189 123.729 121.733 51.499 52.394 52.581 63.690 71.335 69.153
540.00 126.014 123.723 123.409 51.950 52.382 51.755 74.064 71.341 71.654
550.00 128.408 123.804 128.189 52.103 52.371 51.760 76.306 71.434 76.429
560.00 123.898 123.849 126.292 52.963 52.380 52.877 70.936 71.469 73.415
570.00 125.882 123.871 125.087 52.164 52.376 52.143 73.718 71.495 72.944
580.00 125.918 123.905 125.870 52.886 52.385 52.906 73.033 71.520 72.964
590.00 122.555 123.916 124.539 52.477 52.402 53.403 70.078 71.514 71.136
600.00 126.387 123.957 126.378 53.187 52.392 51.823 73.200 71.564 74.555
610.00 131.269 124.020 127.834 52.255 52.397 52.678 79.014 71.623 75.156
620.00 130.644 124.103 129.155 52.384 52.405 52.870 78.261 71.699 76.284
630.00 121.904 124.125 125.483 52.384 52.407 52.553 69.520 71.718 72.930
640.00 115.975 124.068 120.471 52.384 52.405 52.283 63.591 71.663 68.188
650.00 118.501 123.948 116.239 52.384 52.399 52.037 66.117 71.548 64.203
660.00 131.352 123.967 125.261 50.628 52.389 51.707 80.724 71.579 73.554
670.00 126.552 124.083 131.678 53.425 52.388 52.324 73.127 71.695 79.355
680.00 121.055 124.062 122.699 52.123 52.394 52.788 68.932 71.668 69.910
690.00 118.192 124.006 120.197 53.908 52.396 52.530 64.284 71.610 67.667
700.00 130.571 124.020 124.947 51.786 52.391 52.049 78.785 71.629 72.898
710.00 129.356 124.094 129.324 50.868 52.388 52.208 78.488 71.706 77.116
720.00 129.951 124.215 132.768 53.144 52.390 52.539 76.807 71.824 80.228
730.00 128.094 124.304 130.696 52.384 52.397 52.872 75.710 71.907 77.824
740.00 121.493 124.281 122.656 52.582 52.404 52.946 68.912 71.877 69.711
750.00 116.831 124.222 119.828 53.501 52.414 53.119 63.330 71.808 66.709
760.00 121.810 124.148 118.635 51.793 52.408 51.995 70.017 71.740 66.640
770.00 127.071 124.168 125.627 52.684 52.405 52.156 74.387 71.763 73.471
780.00 126.517 124.239 129.732 52.384 52.407 52.537 74.133 71.832 77.194
790.00 125.010 124.241 124.404 52.743 52.413 52.868 72.268 71.828 71.536
800.00 131.915 124.302 129.139 51.544 52.405 51.813 80.372 71.897 77.326
810.00 130.120 124.397 131.936 51.084 52.400 51.996 79.035 71.996 79.940
820.00 123.381 124.450 128.773 53.914 52.401 52.504 69.467 72.049 76.269
830.00 125.744 124.432 122.985 52.384 52.394 51.760 73.360 72.039 71.225
840.00 118.045 124.450 125.934 52.384 52.386 51.748 65.662 72.064 74.186
850.00 122.120 124.384 118.797 51.732 52.382 52.069 70.388 72.001 66.728
860.00 124.049 124.366 122.909 50.801 52.375 51.779 73.248 71.991 71.130
870.00 125.501 124.404 127.595 52.384 52.371 52.004 73.117 72.033 75.590
880.00 107.485 124.279 113.477 53.157 52.375 52.695 54.328 71.905 60.781
890.00 115.738 124.145 112.276 53.101 52.372 52.116 62.637 71.773 60.160
900.00 115.640 124.039 114.677 52.277 52.368 51.994 63.363 71.672 62.684
910.00 126.552 124.021 122.410 52.199 52.364 52.042 74.354 71.657 70.368
920.00 121.193 124.024 124.294 52.384 52.368 52.729 68.809 71.656 71.564
930.00 113.314 123.927 114.957 53.663 52.369 52.429 59.651 71.558 62.528
940.00 109.684 123.760 108.192 52.384 52.373 52.793 57.300 71.386 55.400
950.00 116.788 123.646 112.939 51.848 52.367 51.768 64.940 71.279 61.171
960.00 135.495 123.650 124.107 52.384 52.364 52.111 83.112 71.286 71.995
970.00 127.581 123.731 131.455 53.049 52.367 52.613 74.532 71.364 78.842
980.00 135.102 123.806 131.055 52.382 52.365 52.193 82.720 71.441 78.862
990.00 133.230 123.893 132.446 52.363 52.367 52.552 80.867 71.526 79.894
1000.00 137.286 124.005 135.120 51.907 52.363 52.036 85.379 71.642 83.084
Thermodynamic State
-------------------
Time Temp. Temp. Temp.
fs K K K
instant running batch
0.00 297.712 297.712 297.712
10.00 301.022 300.083 300.083
20.00 299.872 299.957 299.830
30.00 291.364 298.134 294.488
40.00 289.910 298.392 299.165
50.00 296.814 299.026 301.561
60.00 291.015 297.933 292.472
70.00 298.000 297.964 298.149
80.00 293.647 297.482 294.104
90.00 298.000 297.199 294.934
100.00 302.324 297.538 300.591
110.00 302.500 297.819 300.632
120.00 301.345 297.700 296.395
130.00 300.670 297.620 296.652
140.00 298.334 297.502 295.972
150.00 297.601 297.360 295.379
160.00 298.000 297.421 298.331
170.00 296.406 297.540 299.437
180.00 298.000 297.559 297.878
190.00 294.877 297.545 297.294
200.00 306.172 297.677 300.189
210.00 298.000 297.813 300.536
220.00 298.377 297.787 297.232
230.00 298.000 297.799 298.084
240.00 300.028 297.785 297.460
250.00 290.493 297.874 300.011
260.00 297.584 297.724 293.975
270.00 306.806 297.841 300.871
280.00 300.150 297.849 298.076
290.00 302.885 297.970 301.360
300.00 294.706 297.908 296.100
310.00 298.000 297.875 296.875
320.00 295.003 297.739 293.541
330.00 290.402 297.774 298.890
340.00 297.780 297.741 296.661
350.00 307.538 297.685 295.767
360.00 298.000 297.759 300.360
370.00 293.404 297.717 296.184
380.00 298.000 297.765 299.558
390.00 304.733 297.803 299.240
400.00 299.764 297.764 296.261
410.00 298.000 297.837 300.744
420.00 297.190 297.905 300.690
430.00 301.397 297.981 301.158
440.00 294.243 298.040 300.585
450.00 298.000 298.067 299.244
460.00 298.000 298.038 296.771
470.00 292.548 298.055 298.822
480.00 302.477 298.039 297.283
490.00 304.256 298.121 302.078
500.00 288.597 298.089 296.479
510.00 306.207 298.114 299.399
520.00 291.184 298.037 294.077
530.00 292.966 298.057 299.120
540.00 295.530 297.990 294.423
550.00 296.401 297.925 294.453
560.00 301.293 297.977 300.804
570.00 296.752 297.953 296.628
580.00 300.854 298.005 300.970
590.00 298.528 298.103 303.799
600.00 302.570 298.049 294.809
610.00 297.269 298.075 299.673
620.00 298.000 298.119 300.768
630.00 298.000 298.132 298.962
640.00 298.000 298.121 297.426
650.00 298.000 298.089 296.025
660.00 288.012 298.029 294.148
670.00 303.923 298.023 297.659
680.00 296.514 298.057 300.302
690.00 306.672 298.068 298.829
700.00 294.598 298.040 296.095
710.00 289.376 298.025 296.999
720.00 302.326 298.037 298.885
730.00 298.000 298.075 300.779
740.00 299.125 298.117 301.196
750.00 304.355 298.171 302.183
760.00 294.637 298.140 295.791
770.00 299.707 298.121 296.703
780.00 298.000 298.131 298.873
790.00 300.042 298.164 300.757
800.00 293.220 298.121 294.751
810.00 290.608 298.093 295.793
820.00 306.703 298.100 298.681
830.00 298.000 298.056 294.450
840.00 298.000 298.012 294.385
850.00 294.291 297.991 296.209
860.00 288.995 297.951 294.559
870.00 298.000 297.927 295.841
880.00 302.401 297.948 299.772
890.00 302.078 297.931 296.475
900.00 297.392 297.907 295.781
910.00 296.948 297.887 296.053
920.00 298.000 297.910 299.965
930.00 305.279 297.913 298.257
940.00 298.000 297.939 300.326
950.00 294.954 297.903 294.499
960.00 298.000 297.888 296.451
970.00 301.782 297.902 299.305
980.00 297.988 297.892 296.915
990.00 297.883 297.903 298.958
1000.00 295.290 297.884 296.021
Dynamics Summary
________________
This is the dynamics summary for the data-collection stage of the
dynamics simulation.
Initial Final Average Std. Dev. ------- ----- ------- --------- Tot. energy (kcal/mol) 121.908 137.286 124.005 6.970 Pot. energy (kcal/mol) 69.575 85.379 71.642 7.015 Kin. energy (kcal/mol) 52.333 51.907 52.363 0.809 Temperature (K) 297.712 295.290 297.884 4.605 Time used by 1000 steps is 0 hours 1 mins -18.90 secs (0.041 secs per step) Line 60:BTCL> writeFile coordinate filename = .cor Total time used by DISCOVER: 1 min 24.19 secs (84.19 secs) Completion date: Tue Nov 8 13:30:06 1994 Exiting Discover: status OK.
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