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Spartan 20 | 分子计算建模软件

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· Spartan分子建模软件包18版本已正式发布        


Spartan原厂提供了一批学生用户试用的License,如果有了解该软件的客户可联系我们申请试用的License。同时商业版也可以通过睿驰科技向原厂申请试用的软件License。


2021年03月,Wavefunction, Inc.已正式发布了Spartan 20版本,在新的版本中,新增了很多功能,详见链接 


Spartan 设计用来解决化学和相关领域日益增加的化学计算需求。并由Wave公司跟Q-Chem公司合作开发。经过两个公司的合作开发,使Spartan对于初学者学习和使用,Spartan主要用于分子力学、半经验方法计算(semi-empirical)以及哈特里福克(Hartree-Fock)方程计算,并且拥有各样的图形处理模块、全范围密度函数模型和广泛使用的以Wavefun为基础的Hartree-Fock模型。以上模型都使用目前很健全的算法实现,并且在Intel跟AMD多核处理器上表现出很高能。
 
Spartan设计给化学家来使用,但是是已经很熟悉分子力学跟量子化学计算模型的化学家,对于缺乏相关经验的但是很想使用相关计算(比如做核磁共振光谱学实验)化学家来说同样很使用。Spartan的设计正是要想使用者更的使用现代分子力学跟量子化学模型来进行计算,并得出结果。


Spartan 20和Spartan光谱和属性数据库现在可用于Windows,Mac和Linux。优雅的新界面=“触手可及的化学物质”背后的现代计算模型。


适用于Windows,Macintosh和Linux的Spartan 20

用于工业和学术界化学研究的桌面程序的新版本。业务中直观的用户界面提供了的理论模型。增强,和更快的速度。Spartan 20配置为利用16个内核来执行选择任务以及Spartan Spectra和Properties数据库,并能够充当计算服务器,来处理Spartan或iSpartan应用程序(在IPad上,iPhone或IPod Tounch)。


随着计算能力和性能的提高,NMR化学位移度的提高,以及新的数据挖掘和分析功能,作业可访问16个核,而Spartan 20则将“化学尽在您的指尖”。


16个内核的可用于为具有32个以上内核的HPC系统提供并行化。


Windows系统要求

Intel或AMD处理器

(64位或以上)

4GB内存

Windows 7/8.1或10

128GB 或的磁盘空间

(建议使用SSD)


Macintosh系统要求

Intel的Macintosh(可以使用)

4GB RAM或以上

OS X 10.12、10.13、10.14、10.15、11.X

128GB或的磁盘空间

(建议使用SSD)


Linux系统要求

Intel或AMD处理器(提供64位)

4GB RAM

Linux RHEL 7,CentOS 7,Ubuntu 16.04/18.04 LTS

128 GB或的磁盘空间(建议使用SSD)


英文简介

Spartan' 20 and the Spartan Spectra & Properties Database are now available for Windows, Mac, &Linux. A wide range of modern computation models behind an elegant state-of-the-art interface="Chemistry at you Fingertips"


Spartan' 20 for Windows, Macintosh and Linux

The latest release of the ultimate desktop application for chemistry research in industry and academic. A full range of theoretical models are available from the most intuitive user interface in the business.

Enhanced, Refined, and Faster than ever. Spartan' 20 license and the ability to act as a Computational Server for jobs submitted from other Spartan licenses, or iSpartan apps (on the iPad, iPhone, or iPod Touch).


A greater than 16 core license is available to provide full parallelization for HPC systems with 32+ cores.


New in Spartan' 20 Parallel Suite


NMR.

Boltzmann Averaged NMR. A new, simplified (and order of magnitude faster) protocol for calculating NMR chemical shifts for conformationally-flexible molecules, has been implemented. This replaces the accurate calculation of Boltzmann weights (the slow step in the protocol released in Spartan' 18) by choosing from among "reasonable" lowenergy confoemers providing proton and 13C chemical shifts that best match experimental values.


Coupling Constants. Empirical relationship for 2 and 3-bond CH coupling constants based on comparisons of calculated coupling constants (previously available in Spartan' 18), with experimental data. Whereas, empirical (Karplus-like) relationships for 3-bond HH coupling constants have long been avaliable(including in Spartan), this provides (to our knowledge) previously unavailable and analogous but much more complicated relationships for CH coupling constants.


2D NMR Spectra. 2D NMR spectra, COSY (proton vs. proton) and (more importantly) HMBC (13C vs. proton), based on calculated chemical shifts and either calculated or empirical estimated HH and CH coupling constants. 2D displays with or without experimentsl couplings.


Databases.

Natural Products Database. A Database of natural products with conformationslly averaged calculated NMR spectra and experimental spectra. Now about 3,500 compounds (and growing. This is being updated with new literature, so it will grow modestly in the comingyears.


Spartan Spectra & Properties Database (SSPD). The Spartan Spectra & Properties Database (SSPD) subset (installed automatically with the program) has been expanded  to include IR frequencies from the ωB97X-D/6-31G* model structures. The full 300,000+ database (separate installation) now includes energies from the ωB97X-V/6-311+G(2df,2p)energies (as a property). These energies are accessible from the Molecule Properties and the Resctions dialogues.


Infrastructure.

The additional capabilities related to input of experimental coupling constants and comparisom/confirmation associated with calculated values have resulted in a new menu called Spectra Data. Future development plans also include the ability to input IR, Raman, and UV/vis data.


Graphocal Interface

Generate Isomers. A new tool provides automatic stereoisomer/regioisomer elaboration. The input consists of a single molecule (ismoer) with appropriate markers to indicate centers to be inverted (leading to stereoisomers) and bonds to be modified (leading to regioisomers). The result is a list of isomers. This list can then be submitted as a/an:


Equilibrium Conformer calculation leading to a list of the best conformer of each isomer 

Conformer Distribution calculation leading to Boltzmann weighted conformer lists for each isomer 

Equilibrium Geometry calculation 2D Drawing (from the Sketch builder) have been improved to allow for a more user friendly option for increasing bond count (single to double, double to triple). We have also made improvements to designation of stereochemistry via wedges, user can instantly build with wedges, rather than having to modify an existing bond. Visyalization of calculated HH and CH couplings have been implemented in 2D and 3D. User input of experimental shifts in 2D has also been implemented.


Output Summary. This HTML presentation format has been improved resulting in an order or magnitude(or more) speed increase as some data tables are calculated on-the-fly upon opening.


Computational Enhancements.

Parallel Processing

Aside from NMR and frequencies, we have made improvements to parallel performace which previously saw a performance plateau at around 10 cores. This now begins to plateau at around 15 cores (energy and geometry calculations). The plateau will become more and more relevant as the number of cores in chips that are readily available continues to increase (one can now access 32 and 64 core chips and this may extend to t 128 and 256 core chips in the not too distant future. Modest improcements to parallel performance of the frequency code have been implemented. Future development efforts include a parallelization of the NMR code.


Spartan' 20 Parallel Suite will take advantage of up to 16 cores for parallel jobs, with the option to license > 16 cores as well (for high performance multicore systems), and will include our implementation of the latest Q-Chem version (5.2.1 at the time this list was comliled) and is the result of continued collaboration (begun with the release of Spartan' 02 in 2002). Through this collabration our custpmers benefit from both GUI and computational enhancements in the Spartan code-base, as well as a growing range of computational approaches and modern computational methods included in Q-Chem.


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