Skip to content

DFT calculations only with the minimum energy from the conformational search? #75

@jproman

Description

@jproman

Hi

For cases where there are many conformers inside the 10 kJ/mol energy window, we would like to consider only the minimum energy from the conformational search to run the DFT calculations. Which switches should we specify to run the PyDP4 workflow according to this approach?

Thank you very much

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions