Molecular dynamics investigations of modulated phases in organic materials
نویسندگان
چکیده
منابع مشابه
Molecular dynamics investigations of modulated phases in organic materials.
In order to apply the molecular dynamics (MD) method to simulate modulated phases in organic materials, a compensating external pressure tensor is proposed to compensate for the deficiencies of the force field applied in the simulation. MD can well reproduce modulated phases that have been measured by diffraction. Mechanisms of incommensurate modulation are revealed from the simulations. Detail...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2004
ISSN: 0108-7673
DOI: 10.1107/s010876730402598x