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The atomic simulation environment (ASE) can be used to drive calculations with There is also a somewhat related feature in |
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Is your feature request related to a problem? Please describe.
Hi, I am trying to run MD simulation for the decomposition of a compound with xtb. However, unlike lammps, xtb does not dump decomposition products and bond information. I am wondering whether there are any scripts to realize this? Besides, annealing function was removed after v6.2. I want to let the temperature of the system rise. How should I do?
Describe the solution you'd like
Add the species and bonds command to dump these information.
Describe alternatives you've considered
Write scripts.
If possible state how you can assist in providing data or code to implement the feature
I do not know any programming language. Please help.
Additional context
Anyone please help me solve this problem.
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