Parameter file keywords (summary)ΒΆ

As detailed above, the UFF program can use modified parameters. To use these modified files, the input needs one or more of the following keywords:

    database      /path/to/the/new/file/mygeneral_db
    atomtypesfile /path/to/the/new/file/mymmatomtypes_db
    elementsfile  /path/to/the/new/file/myelements_db

Finding good parameters for these files can be a challenging task, and any results with modified parameters should be checked very carefully. SCM has no experience with this, and the parameters supplied for UFF have not been generated by us. Feel free to test new parameters, and feel free to let us know if you have a good working set for a specialized situation.