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本帖最后由 啥也不会 于 2026-2-4 23:28 编辑
各位老师好，我目前正在做用于布洛芬的手性分离膜上手性修饰基的筛选工作，打算先用CREST进行构象搜索，然后用Orca对能量最低的几个构象进行OPT然后进行单点能计算和频率计算
前边计算L精氨酸、L苯丙氨酸与R/S-布洛芬都没有出错，L酪氨酸与R布洛芬也没有出错，直到计算到L酪氨酸与S布洛芬的时候有如下报错:
======================================
| Multilevel Ensemble Optimization |
======================================
Optimizing all 1946 structures from file "crest_dynamics.trj" ...
----------------------
crude pre-optimization
----------------------
Optimization engine: ANCOPT
Hessian update type: BFGS
E/G convergence criteria: 0.500E-03 Eh, 0.100E-01 Eh/a0
maximum optimization steps: 200
|>0.1% |>7.5% |>15.0% |>22.5% |>30.0% |>37.5% |>45.0% |>52.5% |>60.0% |>67.5% |>75.0% |>82.5% |>90.0% |>97.5% |>100.0%
done.
> 1919 of 1946 structures successfully optimized (98.6% success)
> Total runtime for 1946 optimizations:
* wall-time: 0 d, 0 h, 4 min, 43.064 sec
* cpu-time: 0 d, 0 h, 19 min, 39.227 sec
* ratio c/w: 4.166 speedup
> Corresponding to approximately 0.145 sec per processed structure
CREGEN> running RMSDs ...At line 1003 of file /home/conda/feedstock_root/build_artifacts/crest_1754410992554/work/src/legacy_algos/confscript2_misc.f90
Fortran runtime error: End of file
Error termination. Backtrace:
#0 0x7fcea61e8146 in list_formatted_read_scalar
at ../../../libgfortran/io/list_read.c:2480
#1 0x5650c677cc83 in remaining_in_
at /usr/local/src/conda/crest-3.0.2/src/legacy_algos/confscript2_misc.f90:1003
#2 0x5650c677cfdf in sort_and_check_
at /usr/local/src/conda/crest-3.0.2/src/legacy_algos/confscript2_misc.f90:1046
#3 0x5650c65a9e75 in crest_multilevel_oloop_
at /usr/local/src/conda/crest-3.0.2/src/algos/search_conformers.f90:403
#4 0x5650c65b0980 in crest_search_imtdgc_
at /usr/local/src/conda/crest-3.0.2/src/algos/search_conformers.f90:135
#5 0x5650c685cc35 in confscript2i_
at /usr/local/src/conda/crest-3.0.2/src/legacy_wrappers.f90:148
#6 0x5650c64a1e53 in crest
at /usr/local/src/conda/crest-3.0.2/src/crest_main.f90:240
#7 0x5650c64a02b0 in main
at /usr/local/src/conda/crest-3.0.2/src/crest_main.f90:26
done.
CREGEN> E lowest : 0.00000
我的输入文件是
56
C 8.671605 1.658303 -6.968119
C 9.206305 0.413703 -6.635619
C 8.357905 -0.656502 -6.351819
C 6.974905 -0.482002 -6.400419
C 6.440205 0.762603 -6.732819
C 7.288605 1.832803 -7.016719
C 6.064425 -1.630584 -6.095805
C 6.894805 -2.863947 -5.765947
O 9.495725 2.697903 -7.243929
C 5.977025 -4.021737 -5.458891
O 6.456185 -5.137157 -5.160992
O 4.737605 -3.865387 -5.502436
N 7.761895 -3.211197 -6.939645
H 10.296995 0.276133 -6.597205
H 8.779535 -1.638088 -6.089685
H 5.349515 0.900193 -6.771084
H 6.866965 2.814363 -7.278927
H 5.421675 -1.372833 -5.224482
H 5.423715 -1.840850 -6.981275
H 7.534865 -2.653547 -4.880052
H 8.944625 3.471363 -7.450892
H 7.595125 -2.526467 -7.711242
H 8.766165 -3.174547 -6.653091
H 7.528575 -4.174037 -7.272120
C 3.802600 1.257490 -0.565817
C 4.337300 0.012893 -0.233317
C 3.488900 -1.057310 0.050483
C 2.105900 -0.882807 0.001883
C 1.571200 0.361793 -0.330517
C 2.419600 1.431990 -0.614417
C 1.845790 2.767810 -0.971259
C 0.994005 3.270820 0.168271
O 0.417407 4.376130 0.077013
O 0.865017 2.582190 1.203470
C 2.977940 3.752830 -1.231080
C 4.062700 -2.393160 0.407224
C 5.583560 -2.314570 0.388614
C 6.051350 -1.275650 1.399230
C 6.165900 -3.673960 0.752583
H 4.471630 2.101450 -0.789722
H 5.427990 -0.124675 -0.194903
H 1.436880 -1.726790 0.225714
H 0.480511 0.499390 -0.368782
H 1.220360 2.670180 -1.886720
H 2.552360 4.746410 -1.496500
H 3.605820 3.382140 -2.072000
H 3.602700 3.849720 -0.315086
H 3.719200 -2.684020 1.425150
H 3.721550 -3.152540 -0.331507
H 5.927400 -2.023090 -0.629022
H 7.162780 -1.218220 1.385630
H 5.625780 -0.282216 1.133240
H 5.707510 -1.567130 2.416870
H 7.277390 -3.617620 0.739274
H 5.824570 -4.433070 0.013660
H 5.821480 -3.964480 1.770300
其中布洛芬带负电，酪氨酸为内盐
请问各位老师遇到这种情况该怎么处理？
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发表于 Post on 2026-2-4 23:16:42
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发表于 Post on 2026-2-5 19:18:48