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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?
The text was updated successfully, but these errors were encountered:
Description
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?The text was updated successfully, but these errors were encountered: