Initial model recognition error #1344
Unanswered
lixinyu1011
asked this question in
Q&A
Replies: 1 comment
-
|
Are you sure your type is C H O but not something like C O H? |
Beta Was this translation helpful? Give feedback.
0 replies
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
-
Hello Professor, I successfully installed the software you developed, but I encountered some problems.
I constructed a polyester system composed of succinic acid and butanediol. One polymer chain in the box consists of 18 succinic acids and 18 butanediol. After the lammps operation, the generated is processed by the command （reacnetgenerator --type lammpsdumpfile -i dump.reaxc -a C H O）. But the substance identified in the result is incorrect. What is the reason?
I look forward to your answer.
The initial model is as follows：
The model identified after processing is as follows：
Beta Was this translation helpful? Give feedback.
All reactions