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The use of molecular dynamics simulations to calculate the thermal diffuse scattering from X-ray diffraction experiments on molecular crystals is described, using the crystal structure of aspirin form I as an example system. Parameter settings that do not affect the actual simulation are varied in order to examine the effect on the final calculated diffraction pattern, and thus roughly determine a range for general settings that might be used in further experiments targeted at tailoring parameters associated with the functional forms for dispersion interaction terms commonly used in molecular simulation force fields. The proposed method is compared with that of the more widely accepted Monte Carlo technique, and possible advantages and drawbacks for the use of either method are discussed.

Supporting information

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Text file https://doi.org/10.1107/S1600576715013242/po5039sup1.txt
test cell2

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Text file https://doi.org/10.1107/S1600576715013242/po5039sup2.txt
LAMMPS data file

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S1600576715013242/po5039sup3.pdf
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