作者
David Dubbeldam, Sofía Calero, Thijs JH Vlugt
发表日期
2018/5/24
期刊
Molecular Simulation
卷号
44
期号
8
页码范围
653-676
出版商
Taylor & Francis
简介
A new macOS software package, iRASPA, for visualisation and editing of materials is presented. iRASPA is a document-based app that manages multiple documents with each document containing a unique set of data that is stored in a file located either in the application sandbox or in iCloud drive. The latter allows collaboration on a shared document (on High Sierra). A document contains a gallery of projects that show off the main features, a CloudKit-based access to the CoRE MOF database (approximately 8000 structures), and local projects of the user. Each project contains a scene of one or more structures that can initially be read from CIF, PDB or XYZ-files, or made from scratch. Main features of iRASPA are: structure creation and editing, pictures and movies, ambient occlusion and high-dynamic range rendering, collage of structures, (transparent) adsorption surfaces, cell replicas and supercells, symmetry …
学术搜索中的文章
D Dubbeldam, S Calero, TJH Vlugt - Molecular Simulation, 2018