相关的设置

Input - Details - Molecular Dynamics - Coordinates,该数值指每多少Step保存一次分子列表。如果设置与帧频一样(默认为50),则给出每一帧的分子列表。

结果查看

直接打开*.rxmolfra文件,该文件为文本格式,内容类似如下:

Bond order cutoff:0.3000
Iteration    Freq.   Molecular formula                 Molecular mass
       0      100 x  CH4                                     16.0320
       0      500 x  O2                                      31.9980
 Total number of molecules:         600
 Total number of atoms:            1500
 Total system mass:           17602.2000000000     
Iteration    Freq.   Molecular formula                 Molecular mass
      50      100 x  CH4                                     16.0320
      50      500 x  O2                                      31.9980
 Total number of molecules:         600
 Total number of atoms:            1500
 Total system mass:           17602.2000000000     
Iteration    Freq.   Molecular formula                 Molecular mass
     100      100 x  CH4                                     16.0320
     100      500 x  O2                                      31.9980
 Total number of molecules:         600
 Total number of atoms:            1500
 Total system mass:           17602.2000000000     
……

列出了第0、50、100…步的分子信息。当然这里还没有发生反应,因此都是100个$CH_4$、500个$O_2$