达索BIOVIA COSMOtherm 2020 CT_CREATE 用户手册.pdfVIP

CT_CREATE MANUAL BIOVIA COSMOtherm 2020 Copyright Notice ©2019 Dassault Systèmes. All rights reserved. 3DEXPERIENCE, the Compass icon, the 3DS logo, CATIA, SOLIDWORKS, ENOVIA, DELMIA, SIMULIA, GEOVIA, EXALEAD, 3DVIA, 3DSWYM, BIOVIA, NETVIBES, IFWE and 3DEXCITE, are commercial trademarks or registered trademarks of Dassault Systèmes, a French “société européenne” (Versailles Commercial Register # B 322 306 440), or its subsidiaries in the United States and/or other countries. All other trademarks are owned by their respective owners. Use of any Dassault Systèmes or its subsidiaries trademarks is subject to their express written approval. Acknowledgments and References Dassault Systèmes may grant permission to republish or reprint its copyrighted materials. Requests should be submitted Dassault Systèmes Customer Support, either by visiting /support and clicking Call us or Submit a request, or by writing to: Dassault Systèmes Customer Support 10, Rue Marcel Dassault 78140 Vélizy-Villacoublay FRANCE Contents 1. Introduction 3 2. Usage 4 2.1 CT_CREATE input 5 2.2 CT_CREATE output: 10 1. Introduction CT_CREATE is an auxiliary tool for the creation and batch processing of COSMOtherm input files for large sets of data. Using CT_CREATE it is possible to easily accomplish the computation of thermodynamic properties with command-line driven COSMOtherm in a batch over a large number of compounds (i.e. a database of molecular COSMO-files). Starting from a template input file and a list of molecules (the COSMO-database), CT_CREATE will generate COSMOtherm input files for all compounds in the database. In addition, CT_CREATE also generates executable shell-command files for the batch-wise processing of the created input files with COSMOtherm as well as shell-command files for an easy compilation and analysis of the COSMOtherm output. CT_CREATE is a comman