一些外国化学软件网站
一些本人经常使用和师兄经常使用的化学软件网站，大部分都是外国的，毕竟要发文章都要正版的软件哦，否则就侵权了[s:59]。1.分子模拟软件MP,高分子物理与化学国家重点实验室
【URL】 [url]http://ppl.icas.ac.cn/vm/[/url]
【简介】
中科院化学所高分子物理与化学国家重点实验室分子模拟研究组研制的“分子的性质”MP模拟程序。
MP1.0可免费下载。
最新版MP2.04包括分子力学计算模块，分子动力学计算模块，三维周期边界分子结构的生成显示模块，三维周期边界分子结构的优化方法。增加了二维无限非周期边界分子结构的能量优化与分子动力学方法。MP2.04
l 所计算的原子的个数已没有限制
l 图象显示达国际同等水平
l 曲线绘图可以实时显示
l 分子力学可以在三维周期边界条件或二维无限大表面上实施
l 分子动力学可以在NVE、NVT及NPT等热力学系综条件下运行
l 可以应用于无机、有机与高分子体系
另外还具有
l 开放分子力场系统（增加势函数形式，及设定方式等）；
l 分子运动轨迹文件回放的控制系统；
l 外场控制系统（力场，或电场）。
2.CAMO (实验设计、多变量数据分析)
【URL】 [url]http://www.camo.no/[/url]
【公司简介】
CAMO ASA is a privately owned company that develops and markets software and services for multivariate data analysis. CAMO was established in 1984 by internationally recognized and leading personalities within the field of mathematical modeling and control engineering.
In 1986 the company diversified into multivariate analysis using projection methods through cooperation with spectroscopy vendors. This is today the company's main business area. The activities related to control engineering were sold in 1993.
【产品/服务】
The Unscrambler: The versatile package for comprehensive experimental design and multivariate analysis. A de facto industry standard.
3.Daylight Chemical Information Systems, Inc (结构信息处理、化学信息系统开发环境)
【URL】 [url]http://www.daylight.com/[/url]
【公司简介】
Daylight Chemical Information Systems, Inc. was incorporated in 1987 and grew from the MedChem Project at Pomona College. The invention of the SMILES language, by Dave Weininger, first at the EPA in the early '80s and then Pomona, laid the groundwork for the creation of a new chemical information system. Daylight's mission has been to provide high performance chemical information processing tools to chemists. New software has been developed continually and the list of available and supported software continues to grow. Emphasis has been placed on the "Daylight Toolkit", a set of programming libraries comprising a "chemical information infrastructure", upon which custom applications can be built. The toolkit has been used both by Daylight developers to build supported applications, by other software developers in their commercially available applications, and by customers to build custom in-house applications. Currently (v4.6), two platforms are supported: Sun (SunOS) and SGI (IRIX). Remote-toolkit clients are supported on MacOS and Windows. Daylight has utilized state of the art computing technology in several areas to provide high performance and forward mobility in a rapidly changing computing world. Thor's hashing algorithm and Merlin's RAM-intensive design has provided high speed lookup and search capability since their introduction in 1986 and 1987, respectively. A client-server database system was introduced in 1990 to provide network database access, evolving beyond the mainframe model. The object-oriented programming toolkit was also released that year. Other new subsystems introduced in the '90s include Clustering, Rubicon, the Monomer (combinatorial chemistry) Toolkit, and the Reaction Toolkit. Parallel processing has been exploited to accelerate key tasks, including searching and clustering. In February 1996, Web-based chemical information access was introduced with "DayCGI." This new chemical information system model is being expanded with other web technologies including Java, which promises increased portability and useability, delivering more chemical information services to more chemists, and advancing Daylight's mission. The first release of Daylight Java tools is 4.61 in 1998. Daylight's corporate office is in Mission Viejo, California; the research office is in Santa Fe, New Mexico, and the European office is in Cambridge, England.
【产品/服务】
Applications
Thor - client/server chemical information archival
Merlin - client/server fast searching and display of data and structures
Database Package - Thor/Merlin package plus management
MCL - Merlin Control Language; Merlin scripting language
Database Manager Package - Thor and Merlin database management
Printing Package - printing support for PostScript devices
Clustering Package - programs for clustering large structure/reaction databases
Rubicon - a rule-based distance geometry program for 3D conformation generation
PCModels - hydrophobicity and polarizability prediction
CombiChem Package - a set of integrated tools for combinatorial chemistry
Reaction Package - a set of integrated tools for reaction databases
DayCGI - CGI demos and tools for web application design
Java Tools - Java applets and development environment
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Toolkits (programming libraries)
SMILES Toolkit- fundamental chem info objects and algorithms
Depict Toolkit - 2D and 3D objects and display
SMARTS Toolkit - substructure description and recognition
Fingerprint Toolkit - chemical structure characterization
Monomer Toolkit - object support for combinatorial mixtures
Thor Toolkit - object-oriented interface to all database operations
Merlin Toolkit - object-oriented interface for high-speed searching
X-Widgets Toolkit - high-level X-Windows user interfaces
Program Object Toolkit - Access your own programs as Daylight objects
Reaction Toolkit - Reaction processing
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Remote Toolkit
Remote Toolkit - full toolkit services to PC and Mac network clients; programming environment for PC/Mac toolkit development
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Database * Description * Supplier
ACD * Available Chemicals Directory TM * MDLIS Inc.
Aquire * Aquatic Toxicity Information Retrieval * EPA
Asinex * Catalog of organic compounds * AsInEx Ltd.
ChemReact97 & ChemSynth97 * Spresi reaction subset databases *InfoChem GmbH
IBioScreenSC, IBioscreenNP * Synthetic and natural products catalogs * InterBioscreen Ltd.
Maybridge * Organic Chemical Catalog * Maybridge
MedChem * Over 35K structures with measured LogP * Pomona/BioByte
NCI96 * National Cancer Institute database with biological screens * NCI
SPRESI '95 * 3.4 million substances and bibliographic data * InfoChem GmbH
SPRESI '95 Preps * 2.0 million substances and synthesis data * InfoChem GmbH
SpresiReact * comprehensive Spresi reaction database * InfoChem GmbH
TSCA93 * Toxic Substance Control Act * EPA
WDI * World Drug Index TM * Derwent
4.Galactic, Thermo Electron Corporation (谱图数据处理软件)
【URL】 [url]http://www.thermo.com/com/cda/category/category_lp/1[/url],,233,00.html
【公司简介】
Galactic Industries Corporation, the spectroscopy software solutions company, was incorporated in March of 1986 to design, develop, and supply data acquisition and processing software for the spectroscopy field. Galactic software is powerful and economical, and runs on IBM compatible PC's. Scientists working in fields such as UV, UV-VIS, IR, FT-IR, NIR, NMR, LC, GC, HPLC depend on Thermo Galactic products to acquire, process, analyze, and manage their data.
【产品/服务】
GRAMS/32 the spectroscopy software suite for data importing, processing, and managing;
GRAMS/3D a real-time, interactive 3D visualization tool; PLSplus/IQ the spectroscopy chemometrics package for building qualitative and quantitative methods; and Spectral ID a multi-vendor spectral searching package.
【备注】
In 1986 Thermo Galactic published the SPC file format designed especially for handling spectral and chromatographic data. Many instrument vendors and software developers have adopted the Thermo Galactic SPC file format for data storage and it is a recognized format in ChemMIME standards for interchange of chemical data on the Internet. Today Thermo Galactic is publishing yet another open standard. My Instrument is a specification for developing 32-bit instrument control and data acquisition software for all types of laboratory analytical instrumentation.
5.GlassyChemistry (玻璃化学软件)
【URL】 [url]http://www.compuchem.com/glassy2000e.htm[/url]
【作者】 CompuChem
【操作系统】 Win9x/NT
【下载】 [url]http://www.compuchem.com/glassy2000e.htm[/url]
【收费情况】 部分免费
【用途】 GlassyChemistry是一个化学工具软件，它可以绘制2D化学结构和化学反应方程式、实验室玻璃器皿实验装置图。
【使用说明链接】 [url]http://www.compuchem.com/g2000e/startframe.html[/url]
6.Prosim (过程模拟软件)
【URL】 [url]http://www.prosim.net[/url]
【公司简介】
ProSim is today one of the few independent and privately held company to supply innovative software and service solutions for modeling, simulation and optimization to process industries.
Background
In the 1970's and during ten years, professors Bernard Koehret and Xavier Joulia and their team from the world class INPT-ENSIGC's chemical engineering research center, developed a flowsheeting software based on a new approach.In 1989, face to the interest shown by industrial groups, they decided to enhance the value of their work in Process modeling and optimization by creating the ProSim company.
【产品/服务】
ProSimPlus: process flowsheeting software
BatchColumn: batch column simulation software
BatchReactor: batch reaction simulator
Ariane: power plant simulator
7.Tom's Free Chemistry Software (提供216个免费化学软件链接)
【URL】 [url]http://allserv.rug.ac.be/~tkuppens/chem.shtml[/url]
【简介】
Large collection of Free chemistry software on the web. From spectroscopy to organic synthesis. From Quantum chemistry to analytic chemistry. More than 216 links.
个人觉得比较好的网站！！！[s:60]
8.基于Java的化学信息处理工具ChemAxon (Marvin, JChem and more)
【URL】 [url]http://www.chemaxon.com/[/url]
9.NWChem (计算化学软件包)
【URL】 [url]http://www.emsl.pnl.gov/docs/nwchem/nwchem_main.html[/url]
10.Numerical Recipes (数值分析方法库)
【URL】 [url]http://www.nr.com/[/url]
11.OLI Systems (水溶液系统的模拟计算)
【URL】 [url]http://www.olisystems.com/[/url]
【公司简介】
contact:Marshall Rafal
OLI Systems, Inc.
108 American Road
Morris Plains NJ 07950
Phone: (973) 539-4996
Fax: (973) 539-5922
Email: [email]mrafal@olisystems.com[/email]
【产品/服务】
OLI Engine:
OLI's aqueous thermodynamics are at the heart of the OLI software. The OLI Engine refers to the thermodynamic database, thermodynamic framework, and supporting numerical computation to simulate the chemical and phase behavior of aqueous-based systems.
StreamAnalyzer:
Never has aqueous chemistry problem solving been easier. Ease of learning, ease of use, combine with the power of the OLI Engine
WaterAnalyzer:
Ionic input into the OLI Software is possible! Input, store, manipulate, adjust and reconcile laboratory data, with facilities to adjust laboratory errors in pH and charge balance.
Environmental Simulation Program (ESP):
Steady-state flowsheet simulation with rigorous environmental unit operations including biotreatment, stripping/scrubbing, pH control, ion exchange, clarification, UF/RO, electrodialysis, and many others. Feedback control and recycle convergence are included.
Corrosion Simulation Program (CSP):
Metal and alloy redox solution chemistry for any mixture of chemicals at almost any condition of interest. Provides for real-solution stability diagrams (e.g., Pourbaix and Yield) and accurate prediction of electrical conductivity and ORP. CSP Rates of corrosion calculates predictive rates of corrosion for a limited set of chemistry.
DynaChem
Dynamic flowsheet simulation of time-dependent and transient processes. Included are scheduled entry feeds, PID control, open and closed loop, feedback and feedforward, multicascade, adaptive gain, pH, compositional control and many others. Operator intervention to introduce upsets, manually adjust valves and control settings are also options.
ScaleChem:
Windows Software for oil-field applications including surface and subsurface mineral scale prediction, saturation profiles, and produced/formation water mixing. ScaleChem is based upon accurate fitting of binary, ternary and quaternary data up for several common scales, and many more "not-so-common" scales. 晕，本来想在【专业软件应用版系列活动十】说说你常去的化学软件网站中跟帖的，点错了[s:59]
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