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Charge transfer energy does not agree between two versions of code #214

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leucinw opened this issue Feb 20, 2023 · 1 comment
Open

Charge transfer energy does not agree between two versions of code #214

leucinw opened this issue Feb 20, 2023 · 1 comment
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@leucinw
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leucinw commented Feb 20, 2023

Hi @zhi-wang ,
I noted that my dynamic9 jobs failed with ele-lambda being 0 with the code of Feb 9. Error message is Induced dipole not converged.
I compared a previous version (Jan 13), this one ran dynamic and finished.
I ran analyze9 on two versions and I can see the Charge Transfer energy is different by 10 kcal/mol so I am thinking that the new code did not scale down CT energy.
Could you help us solve the issue? For your test, here are the files I used: https://biomol.bme.utexas.edu/~liuchw/Tinker9_DMS/

@zhi-wang
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@roseane-reis Would you add some test cases for these situations? Thanks!

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