How to set seed? - Githubissues

dptech-corp / Uni-GBSA

An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.

Apache License 2.0

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How to set seed? #43

Open blacktanktop opened 10 months ago

blacktanktop commented 10 months ago

I want to fix the seed when running pipeline and md (because the result value changes every time I execute the same command). However, there is no command option to control the seed, and the implementation is so complicated that I don't know how to specify the seed.

Aunity commented 6 months ago

By default, it will generate a random seed. Right now, it could not set seed by hand.