Molecular parameter optimization gateway (ParamChem)

• DOI: 10.1145/2016741.2016779
• Publication Date: 2011-08-10T16:16:32Z
• Authors: Jayeeta Ghosh; Suresh Marru; Nikhil Singh; Kenno Vanomesslaeghe; Ye Fan; Sudhakar Pamidigh...
• Keywords: Extensibility; Gateway (web page)

Parameter optimization for chemical systems requires generation of initial guesses. These parameters should be generated using systematic sampling parameter space, minimizing differences between output data and the corresponding reference data. In this paper we discuss ParamChem project, which is creating reusable extensible infrastructure computational chemistry community that will reduce unnecessary eliminate redundancies in parametrized computations modern software engineering tools.