Skip to content

Tinker does not read new multipoles after fitting electrostatic parameters #2

@walkerbdev

Description

@walkerbdev

Hello,

We noticed an issue with potential (see results.txt for all details of commands run and results), where after fitting new electrostatic parameters, tinker will only read the old parameters in the file! All necessary files are attached.

  • Brandon

comparebeforefit.txt
fit.txt
fit.txt
comparebeforefit.txt
results.txt

backupkey3.txt
compare.txt
compareafterremovingoldparameters.txt

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions