When creating the Chignolin dataset, in the AIMD section, are there any ORCA input files available for reference? #74
Description
Hello and thanks for sharing.
When I used coordinates obtained from chignolin.npz to calculate the energy and force using ORCA, the calculated results differed significantly from the energy and force values in the Chignolin dataset. I'm using ORCA version 4.2.1, and I've selected the M062X/6-31G* mentioned in the paper https://www.nature.com/articles/s41597-023-02465-9. Here is my ORCA input file:
! M062X 6-31G* EnGrad
%scf
TolE 1e-6
MaxIter 300
end
%pal
nprocs 36
end
%MaxCore 3200
* xyz 0 1
N 26.079052 22.008629 10.353636
H 26.828920 22.188286 11.005957
H 25.537889 22.857071 10.267656
H 26.476059 21.848362 9.438869
C 25.255365 20.859957 10.881895
H 25.855997 19.962492 11.029875
C 24.679970 21.328056 12.251967
H 24.066259 22.180164 11.959783
H 24.039766 20.560501 12.686829
C 25.656582 21.656853 13.335051
C 25.781727 22.924440 13.985729
H 25.117882 23.723089 13.689300
C 26.920486 23.188217 14.817858
H 27.028845 24.187286 15.213489
C 27.828148 22.157234 15.148072
O 28.919750 22.427666 15.903917
H 28.833572 23.281124 16.334948
C 27.621696 20.859421 14.564371
H 28.330177 20.075338 14.787234
C 26.590107 20.617577 13.664940
H 26.515606 19.624189 13.247765
C 24.045408 20.668030 9.915052
O 23.971022 21.436346 8.937228
N 23.118341 19.767002 10.256705
H 23.279449 19.175835 11.059620
C 21.913073 19.448481 9.464252
H 21.791695 20.127869 8.620567
C 22.016060 18.037359 8.925153
H 22.367683 17.317244 9.664001
H 21.026447 17.663803 8.662038
C 22.901459 17.953838 7.689657
C 24.208729 17.400906 7.835875
H 24.518530 17.065327 8.814553
C 25.031174 17.203598 6.666543
H 26.005857 16.743227 6.733372
C 24.520037 17.575577 5.403266
O 25.227072 17.365156 4.260644
H 25.923706 16.742638 4.481490
C 23.293133 18.209562 5.320855
H 22.989723 18.551079 4.342227
C 22.548349 18.456930 6.459486
H 21.557219 18.852482 6.293329
C 20.647032 19.512899 10.310564
O 20.638508 19.029558 11.436016
N 19.633997 20.267897 9.811782
H 19.664726 20.685675 8.892753
C 18.342678 20.460672 10.513783
H 18.550032 20.455269 11.583868
C 17.845192 21.889570 10.294111
H 18.515026 22.623224 10.742631
H 17.899355 22.105984 9.227183
C 16.361843 22.188210 10.737105
O 15.513977 22.633486 9.895174
O 15.991565 21.787136 11.850521
C 17.251873 19.420477 10.142146
O 16.859575 19.453842 8.951969
N 16.774214 18.514755 11.046894
C 17.237200 18.414364 12.428378
H 16.936483 19.314301 12.964836
H 18.286926 18.124199 12.472848
C 16.365044 17.341070 13.061294
H 15.533296 17.769505 13.620527
H 16.965776 16.747162 13.750134
C 15.821461 16.542019 11.886960
H 14.868923 16.091541 12.165949
H 16.506025 15.737439 11.618409
C 15.785500 17.452658 10.697871
H 16.210293 16.927082 9.842642
C 14.392089 17.901716 10.291065
O 13.721857 17.256912 9.463888
N 14.020153 19.071468 10.713664
H 14.651147 19.509716 11.369323
C 12.694586 19.705235 10.418079
H 11.915502 18.942917 10.417858
C 12.270938 20.720680 11.516928
H 13.068849 21.441401 11.695819
H 11.397348 21.258965 11.149243
C 11.945187 20.020683 12.864751
H 12.833213 19.561630 13.299241
H 11.730549 20.745363 13.650161
C 10.802308 19.049026 12.827856
O 9.761118 19.368881 12.274107
O 11.014170 17.890318 13.357343
C 12.584520 20.194757 8.958282
O 11.585292 19.839310 8.317754
N 13.676614 20.918762 8.393744
H 14.411386 21.212206 9.021519
C 13.687266 21.319340 6.914241
H 12.684039 21.137226 6.528915
C 14.065108 22.797773 6.671796
H 14.263346 22.866695 5.602192
C 13.037901 23.779667 7.156800
H 13.132316 23.899757 8.236042
H 13.259384 24.746407 6.704628
H 12.070498 23.444586 6.782700
O 15.295784 23.132332 7.196381
H 15.251305 23.020391 8.148795
C 14.634620 20.516518 6.010519
O 14.448647 20.624214 4.766037
N 15.451788 19.611408 6.510067
H 15.402782 19.477331 7.509927
C 16.394670 18.705906 5.826936
H 16.870523 18.079790 6.581682
H 15.820625 18.118160 5.110609
C 17.420055 19.462343 5.008249
O 17.668964 19.097235 3.857435
N 17.961193 20.561104 5.529950
H 17.769096 20.811691 6.489334
C 19.096554 21.383202 4.964246
H 19.428852 20.957870 4.017265
C 18.599062 22.806656 4.648392
H 19.418560 23.440950 4.310466
C 17.465012 22.875603 3.603335
H 16.531818 22.396339 3.899234
H 17.279276 23.909531 3.312483
H 17.756582 22.317844 2.713395
O 18.101538 23.438721 5.846444
H 18.259865 24.383614 5.785522
C 20.308998 21.524033 5.899653
O 20.108759 21.558151 7.124929
N 21.481541 21.845034 5.318446
H 21.578501 21.713259 4.321784
C 22.707497 22.309435 6.009640
H 22.878109 21.537979 6.760538
C 23.921297 22.244419 5.081448
H 23.956404 21.247404 4.642329
H 23.764935 22.830894 4.176073
C 25.282373 22.605551 5.591990
C 25.905573 23.827154 5.476971
H 25.592396 24.705933 4.932849
N 27.106529 23.830824 6.204796
H 27.790611 24.567297 6.106095
C 27.229433 22.698233 6.991581
C 28.272530 22.226364 7.777435
H 29.124210 22.835333 8.042387
C 28.278610 20.925533 8.247288
H 29.148779 20.572021 8.780432
C 27.167671 20.102804 7.984289
H 27.175148 19.084959 8.345312
C 26.223591 20.540428 7.029635
H 25.540089 19.801052 6.639058
C 26.124723 21.886978 6.590877
C 22.511150 23.715996 6.651800
O 21.701141 24.563301 6.108775
N 23.251570 24.027908 7.750855
H 23.953880 23.381195 8.080437
C 23.315723 25.383480 8.364977
H 23.211502 26.100328 7.550501
C 22.070213 25.569878 9.375133
H 22.093353 26.613483 9.688902
H 21.150381 25.391466 8.818186
C 22.023365 24.620245 10.582355
C 22.569761 25.141388 11.788844
H 22.994724 26.130550 11.874652
C 22.369564 24.398041 13.012880
H 22.664621 24.796465 13.972359
C 21.821098 23.087654 12.910381
O 21.622164 22.317610 14.052601
H 22.334173 22.489269 14.673229
C 21.231915 22.640827 11.684738
H 20.720158 21.689888 11.699411
C 21.390093 23.369659 10.470487
H 20.982439 22.974171 9.551895
C 24.588737 25.620977 9.255481
O 24.949394 26.764679 9.513403
O 25.191240 24.641125 9.761863
*
How can I modify my ORCA input file to calculate energy and force that are closer to the results in the Chignolin dataset?