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Amber alchemical Error：The floating-point precision of lambda cannot be inconsistent #425

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ECNUwangjn opened this issue Nov 13, 2024 · 1 comment

ECNUwangjn commented Nov 13, 2024

For the amber alchemical process, if the floating-point precision of lambda is inconsistent, such as [0.0, 0.05, 0.1...], errors may occur.

It seems that only lambda values like [0.0, 0.1, 0.2...1.0] can be used. I would appreciate it if you could help resolve this issue.

Additionally, the version installed via pip does not include the abfe workflow and is missing a requirement.

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xiki-tempula commented Nov 13, 2024

Thanks for reporting the error. I wonder if I could have your input file? Thanks.

Additionally, the version installed via pip does not include the abfe workflow and is missing a requirement

Do you mind post the error? I think we recommend using conda as pip has various weird errors.

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