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Effect of frequency on saving the bond.reaxff #2324

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bujianbusan123-alt opened this issue Jan 5, 2025 · 1 comment
Open

Effect of frequency on saving the bond.reaxff #2324

bujianbusan123-alt opened this issue Jan 5, 2025 · 1 comment

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@bujianbusan123-alt
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Dear developer:

    Does the frequency of saving the bond.reaxff file have a significant impact on the reaction path? If so, how many steps should be stored?

                                                                             Best wishes
@njzjz
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njzjz commented Jan 25, 2025

To find the best frequency, you could save the trajectory at a short frequency and then use the --step interval option (for example, set to 1, 10, 100, ...) in the reacnetgenerator command line.

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