Automatically retaining settings of computations on models of molecules for automatic use in subsequent computations

摘要

In one embodiment, a method for automatically retaining one or more settings of a computation on a model of a molecule for automatic use in a subsequent computation includes automatically recording one or more first settings of a first computation on a model of a molecule. The first computation generates first data useable to assess one or more first properties of the molecule. The method includes automatically loading one or more of the first settings into a second computation on the model. The second computation generates second data useable to assess one or more second properties of the molecule, and retention of one or more of the first settings facilitates comparability between the first data resulting from the first computation and the second data resulting from the second computation.