Hi,
I’m studying reax example. I would like to ask why all the atomic charges are set to be null? In real case, the charge of C H O N are not zero.
Atoms
1 1 0 39.24155 41.46863 38.92277
2 4 0 39.27964 41.53820 40.44084
3 1 0 40.64521 41.50620 41.10779
4 4 0 41.60957 40.51708 40.47343
5 1 0 41.62276 40.43167 38.95576
6 4 0 40.23819 40.48531 38.33063
7 4 0 38.24418 40.70058 41.12136
8 4 0 41.66978 39.19116 41.16286
9 4 0 39.66004 39.14553 38.00265
10 3 0 37.19348 40.43753 40.52718
11 3 0 38.34902 40.47543 42.33157
12 3 0 41.39553 39.12212 42.36547
13 3 0 42.20174 38.23511 40.58913
14 3 0 40.42044 38.20021 37.76930
15 3 0 38.45458 39.05315 37.74847
16 2 0 38.20622 41.30517 38.53402
17 2 0 39.53639 42.48383 38.55015
18 2 0 41.09313 42.52384 40.96591
19 2 0 40.57077 41.37146 42.21506
20 2 0 42.17264 41.33745 38.59030
21 2 0 42.21828 39.56012 38.58766
christopher