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Code enhancement in Q

Beat Amrein, Paul Bauer, Lynn Kamerlin, Roland Lindh

Q is a package of molecular dynamics software developed by Johan Åqvist and co-workers. The package is designed with studies of biomolecular systems particularly in mind. As an activity within UC3, we aim to enhance the Q code with the long-term goal of enabling so-called massively parallel MD simulations. We also aim to facilitate maintenance of the code by introducing systems for version control, code-integrity verification and documentation management. Similar enhancements have recently been made to the Molcas electronic structure package and we hope to benefit from the experiences made during that work.