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Control and Prediction of the Organic Solid State

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Required input files for DMACRYS
(and the programmes recommended to generate them)

A crystal structure is required in .res (shelx) format. This can be the experimental structure, where a .res file can be derived from the .cif easily using Mercury. DMACRYS is often used in crystal structure prediction, in conjunction with crystal structure generators such as MOLPAK (available as OpenSource from https://sourceforge.net/projects/molpak/) or CRYSTAL PREDICTOR (contact Prof Claire Adjiman).

The distributed multipole models are obtained by using GDMA on the ab initio charge density calculated by GAUSSIAN.

Other input files defining the repulsion-dispersion terms are required. The FIT and WILLIAMS01 potential parameters are provided. CamCASP can be used to generate model potentials for use in DMACRYS.

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