Spartan 16 | 分子計(jì)算建模軟件
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產(chǎn)品型號：-
產(chǎn)品代碼：004
產(chǎn)品價(jià)格：面議
產(chǎn)品編碼：004
計(jì)量單位：套
折 扣 率： 0
最后更新：2017-08-10
關(guān) 注 度：6536
生產(chǎn)企業(yè)：北京環(huán)中睿馳科技有限公司
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 與企業(yè)聯(lián)系時(shí)請告知該信息來自教育裝備網(wǎng)！ |
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產(chǎn)品詳細(xì)介紹環(huán)中睿馳科技有限公司是該軟件授權(quán)代理公司，并且原創(chuàng)撰寫中文Spartan 10軟件安裝、注冊、使用操作手冊，
完全解決您對軟件操作問題擔(dān)憂，現(xiàn)在購買還有好禮相送，歡迎來電聯(lián)系客服或者在線QQ客服。
Spartan 設(shè)計(jì)用來解決化學(xué)和相關(guān)領(lǐng)域日益增加的化學(xué)計(jì)算需求。并由Wave公司跟Q-Ch公司合作開發(fā)。
經(jīng)過兩個(gè)公司的合作開發(fā)，使Spartan對于初學(xué)者更加容易學(xué)習(xí)和使用，Spartan主要用于分子力學(xué)、半經(jīng)驗(yàn)方法計(jì)算（semi-empirical）以及哈特里�？�(Hartree-Fock)方程計(jì)算，
并且擁有各種各樣的圖形處理模塊、全范圍密度函數(shù)模型和廣泛使用的以Wavefun為基礎(chǔ)的Hartree-Fock模型。
以上所有模型都使用目前最健壯的算法實(shí)現(xiàn)，并且在Intel跟AMD多核處理器上表現(xiàn)出很高的性能。
Spartan專門設(shè)計(jì)給化學(xué)家來使用，但是不僅僅是已經(jīng)很熟悉分子力學(xué)跟量子化學(xué)計(jì)算模型的化學(xué)家，
對于缺乏相關(guān)經(jīng)驗(yàn)的但是很想使用相關(guān)計(jì)算（比如做核磁共振光譜學(xué)實(shí)驗(yàn)）化學(xué)家來說同樣很容易使用。
Spartan的設(shè)計(jì)正是要想使用者更容易的使用現(xiàn)代分子力學(xué)跟量子化學(xué)模型來進(jìn)行計(jì)算，并得出結(jié)果。這樣的設(shè)計(jì)也使得Spartan軟件明細(xì)的區(qū)別于其他軟件。
Spartan 平臺支持：
Windows
Macintosh
Linux
Windows系統(tǒng)最低配置
Modern Intel or AMD Athlon Processors
Windows Vista, Win 7, or 8
1024 x 768 (or higher) graphics resolution
2 GB RAM (2 GB per core recommended for Parallel Suite)
http://img.bj.wezhan.cn/content/sitefiles/2018663/images/131139068231094198.gif
Energy Determine total energy (Hartree-Fock, density functional, Møller-Plesset, advanced correlated), heat of formation (semi-empirical or thermochemical recipes) or strain energy (molecular mechanics).
Equilibrium Geometry Determines local energy minimum.
Transition State Geometry Determine transition-state geometry, with the option to calculate the intrinsic reaction coordinate (IRC).
Calculate and Plot IR Spectra All methods except MP3, MP4 and advanced correlated. Needed to establish validity of transition states.
Calculate and Plot NMR Spectra Chemical shifts from Hartree-Fock and DFT models.
Calculate and Plot UV/vis Spectra Hartree-Fock/CIS and DFT/TDDFT models.
Conformational Analysis Search conformation space to determine either lowest-energy conformer or diverse set of low-energy conformers. Additional procedure for generating a conformational library of the minimal set of conformers required to span conformational space (used in conjunction with Similarity Analysis).
Energy Profile Define and calculated energies for user specified geometrical coordinates. Useful to locate a transition state along a reaction coordinate and to analyze conformational energy changes. Includes the ability to provide grid scanning to concurrently drive two geometric coordinates.
Similarity Analysis Assess and quantify similarity between molecules or molecules and pharmacophore models. Similarity based on molecular structure or chemical function descriptors is available. A scoring function based on rms deviations is available (and automatically adjusts to account for unfavorable intramolecualr interactions). |
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| 會員級別：免費(fèi)會員 |
| 加入時(shí)間：2017-07-31
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