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Materials Studio version 6.0 is the latest version of the software and is available on the Gateway server installed on sunlx1_10 (sunlx1_10. Classical MD calculations, for profiling ditbu groups rotation during thermal annealing, were done within the Materials Studio Package 6.0 (Materials Studio-v6.0.0, Accelrys Software Inc., San Diego, CA, 2011) using an general version of the Dreiding force field together with electrostatic potential charges, which were obtained via charge analysis using the Gaussian09 package with the PBE.
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