Molecular Modeling with the ChemOffice Ultra 4.5 Program Suite - Archive ouverte HAL
Autre Publication Scientifique Année : 2000

Molecular Modeling with the ChemOffice Ultra 4.5 Program Suite

Marc Baaden

Résumé

This document provides user feedback by Marc Baaden on the ChemOffice Ultra 4.5 software experienced during his PhD. The software suite includes Chem3D, a program for visualizing and exploring 3D molecular models, and ChemDraw, which offers powerful options for modifying 2D structures and creating high-quality illustrations. The software can visualize optimized geometries and molecular surfaces obtained through first-principle calculations and is compatible with molecular dynamics calculations and ab initio studies. However, it has some flaws and shortcomings, such as B. the lack of an interface to deal with z-matrices and high CPU and memory requirements. The software has extensive documentation and is useful for a variety of tasks.
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Dates et versions

hal-03921142 , version 1 (03-01-2023)

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  • HAL Id : hal-03921142 , version 1

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Marc Baaden. Molecular Modeling with the ChemOffice Ultra 4.5 Program Suite. 2000. ⟨hal-03921142⟩
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