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标题: 求助，AC模块建立一定密度的盒子，frames相关疑问 [打印本页]

作者
Author: 黑皮小壮 时间: 2025-7-10 10:57
标题: 求助，AC模块建立一定密度的盒子，frames相关疑问
我在ms的AC模块想建立一个EO分子的盒子，output改成10，输出了十帧结构模型，每一帧显示  Converged  都是no，那接下来如何优化呢。
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Module                         : Amorphous Cell
Version                      : 2019
Build date                   : Oct 16 2018
Host                         : Chaozhuo
Operating system             : Windows
Task started                   : Thu Jul 10 10:20:55 2025

Random number seed             : 1332577693

---- Amorphous Cell calculation ----

Task                         : Construction
Density                      : 0.890 g/cc
Number of frames             : 10
Optimize geometry             : yes
Loading steps                : 1000
Check ring spearing          : yes
Restrain rings                : yes
Check close contacts          : yes
vdW radius scale factor       : 0.250
Check energies                : yes
Bias temperature             : 300.000 K
Look ahead                   : 1

Framework charge             : 0.000 e per cell

| Component | Charge    | Loading    |
|          |          |          |
|__________________________________________
| EO       |    0.000 |       200 |

---- Construction task parameters ----

Ramp density                   : no

---- Energy parameters ----

Forcefield                   : COMPASS (Version 2.8)
Charges                      : Forcefield assigned
Electrostatic terms:
  Summation method             : Ewald
  Accuracy                   : 0.001 kcal/mol
  Buffer width                : 0.5 A

van der Waals terms:
  Summation method             : Atom based
  Truncation method          : Cubic spline
  Cutoff distance             : 12.5 A
  Spline width                : 1 A
  Buffer width                : 0.5 A

---- Configurational Bias Monte Carlo method parameters ----

| Component | Head bias | Torsion    | Torsion    |
|          | steps    | twisters | bias steps  |
|________________________________________________________
| EO       |       10 |          0 |          |

---- Geometry optimization ----

Energy units       : kcal/mol

Frame    Converged       Total    Non-bond       H-bond van der Waals Electrostatic       3-Body    Diagonal       Bond       Angle    Torsion    Inversion Cross terms

   1          No    21286.033    -1012.881       0.000    -932.958    -79.923       0.000    24112.422    292.516    23211.002    608.904       0.000    -1813.508
   2          No    21281.457    -1017.592       0.000    -930.248    -87.343       0.000    24119.691    295.474    23215.097    609.120       0.000    -1820.642
   3          No    21296.586    -1002.418       0.000    -922.847    -79.571       0.000    24118.914    293.544    23216.108    609.262       0.000    -1819.911
   4          No    21289.327    -1009.633       0.000    -928.603    -81.029       0.000    24112.394    292.540    23210.824    609.030       0.000    -1813.434
   5          No    21280.140    -1018.718       0.000    -929.021    -89.697       0.000    24115.143    293.647    23212.715    608.781       0.000    -1816.285
   6          No    21278.025    -1020.881       0.000    -934.770    -86.111       0.000    24116.170    292.725    23214.459    608.986       0.000    -1817.265
   7          No    21278.009    -1020.829       0.000    -937.321    -83.507       0.000    24113.548    292.745    23211.929    608.874       0.000    -1814.711
   8          No    21286.938    -1012.269       0.000    -923.023    -89.246       0.000    24114.067    290.672    23214.339    609.056       0.000    -1814.860
   9          No    21278.464    -1020.451       0.000    -932.189    -88.262       0.000    24112.650    291.928    23211.900    608.822       0.000    -1813.734
   10          No    21291.212    -1007.926       0.000    -924.421    -83.506       0.000    24115.614    290.873    23215.590    609.151       0.000    -1816.476

Task terminated                : Thu Jul 10 10:27:56 2025

Total CPU time used          : 7:00 minutes

Termination status             : Normal

作者
Author: Folia 时间: 2025-7-17 09:32
可以更改frames，从10增大到100多或是更大的，因为输出的10个frames很有可能都未通过检查；例如：20个frames里面16 structures have failed the ring spearing check and have been added to a study table.

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