Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
Letters (Selected Paper)
Development and Application of FMO Calculation − DPD Simulation Conbination Scheme
Koji OKUWAKIHideo DOIYuji MOCHIZUKITaku OZAWAKenji YASUOKAKaori FUKUZAWA
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2018 Volume 17 Issue 3 Pages 144-146

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Abstract

We have been developing a combination scheme of fragment molecular orbital (FMO) calculations and dissipative particle dynamics (DPD) simulations in order to predict the structure of functional materials. FMO-DPD simulations for polymer electrolyte membrane, lipid membrane, and protein model were conducted using in-house automatic parameter determination software.

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© 2018 Society of Computer Chemistry, Japan
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