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About the way of adding more cpmds to an existing set #297

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xiki-tempula opened this issue Nov 6, 2023 · 0 comments
Open

About the way of adding more cpmds to an existing set #297

xiki-tempula opened this issue Nov 6, 2023 · 0 comments

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@xiki-tempula
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Hi, so say I have a set of 35 cpmds. Then I submit all 35 cpmds into an executer. Out of these 35 cpmds, two failed due to timeout error. So I dump the successful 33 cpmds into a offxml file (cpmds_33.offxml) using openff-bespokefit combine. Then I start a new executer and submitted these two cpmds. Then I use openff-bespokefit combine --output whole.offxml --id 1 --id 2 --ff cpmds_33.offxml. To generate the ff for the whole set.

I wonder if this ff will be different from using openff-bespokefit combine on the whole set assume all 35 cpmds succeeds in the first go?

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