By Bechtold R.L.
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Alpha-dglucose: further reﬁnement based on neutron-diffraction data, Acta Crystallographica Section B – Structural Science 35 (1979), pp. 656–659. 6 Chemburkar, S. , Narayanan, B. , Dealing with the impact of ritonavir polymorphs on the late stages of bulk drug process development, Organic Process Research & Development 4(5) (2000), pp. 413–417. 7 Chisholm, J. , COMPACK: a program for identifying crystal structure similarity using distances, Journal of Applied Crystallography 38 (2005), pp. 228–231.
E. the dimensionality of θ r is zero and hence θ f = θ ), the intramolecular energy estimate (Eq. 15)) reduces to the standard quadratic Taylor expansion (Eq. 7)). The range of validity of the proposed LAM has been tested against ab initio calculations of the intramolecular energy and the rigid degrees of freedom as a function of the ﬂexible degrees of freedom using the GAUSSIAN suite of programs  for piracetam (2-oxo-pyrrolidine–acetamide, Fig. 4). Piracetam consists of 20 atoms (54 intramolecular degrees of freedom), leading to a Hessian matrix [∂ 2 E intra /∂θ 2 ] containing 2916 (54 × 54) elements.
The rings in α-d-glucose and piracetam were approximated as a rigid body. As a result, 9, 6, and 4 ﬂexible degrees of freedom were explicitly optimized in the outer minimization for xylitol, α-d-glucose and piracetam, respectively. These sets of ﬂexible torsion angles do not capture the whole molecular ﬂexibility but allow direct comparison with DMAﬂex, which cannot readily handle more ﬂexible degrees of freedom. Following this initial study, additional optimizations were carried out with CrystalOptimizer starting from the experimental structures and using the proposed lattice energy minimization scheme, by gradually increasing molecular ﬂexibility: 1.
Alternative Fuels Guidebook by Bechtold R.L.