how to get "dump.ch4" and "bonds.reaxc.ch4_new" files?

[McAlexDudu]

Hi, when I use datasetbuilder, and find the command "datasetbuilder -d dump.ch4 -b bonds.reaxc.ch4_new -a C H O -n ch4 -i 25" seem to need two files. Must I run lammps or give some tips? thanks.

[njzjz]

The dump file is necessary to provide coordinates. The bonds file is optional. The bond order can also be generate by coordinates. ———————— Jinzhe Zeng PhD candidate in Chemistry Graduate Assistant, Institute for Quantitative Biomedicine Rutgers, The State University of New Jersey Address: 174 Frelinghuysen Road, Piscataway, NJ 08854-8076, United States Website: https://cv.njzjz.win/

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On Jan 17, 2022, at 22:44, Alexdudu ***@***.***> wrote:  Hi, when I use datasetbuilder, and find the command "datasetbuilder -d dump.ch4 -b bonds.reaxc.ch4_new -a C H O -n ch4 -i 25" seem to need two files. Must I run lammps or give some tips? thanks. — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you are subscribed to this thread.