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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » Gaussian » 请教一下量化计算大约3000个原子的多肽体系
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幻亦真

铜虫 (初入文坛)

[求助] 请教一下量化计算大约3000个原子的多肽体系 已有3人参与

我要计算的多肽体系大约3000个原子， 包含C H O N S这五种原子。 因为体系太大，所以要使用oniom方法去计算。但是高层（high level）也有300个原子。原子太多，计算不动啊。请教高手~~
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1楼 2014-09-30 11:35:18
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agent99

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物化程序猿
引用回帖:
9楼: Originally posted by yongleli at 2014-10-06 17:19:44
Sure you said it.
While at last, the quantum is the king. And one always wanna apply QM method to larger and more complicated systems.

The segmentation method can be used in:

NMR signals
H-b ...

That's so true. This's also the ultimate goal of many theoretical chemists, I believe. Actually, these methods have been developed for a long time. For example, Jiali Gao's X-Pol and Weitao Yang's divide-and-conquer methods were developed in the 1990s. Since you mentioned John Zhang, I know that John Zhang has done some work on NMR chemical shifts using fragmentation methods and I really admire his work. However, there're still far less people who are actually applying these sort of methods to solve real chemical problems than those who are still developing these methods. That might indicate that these methods haven't reached a very good balance between accuracy and efficiency, in my opinion.

BTW, there's a recent special issue in Acc. Chem. Res. talking about large-scale QM methodologies, which is very interesting for us to read. I guess you're already aware of it.

Cheers!
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理论与计算化学，化学物理，生物物理
10楼2014-10-07 06:46:09
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agent99

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物化程序猿

【答案】应助回帖

★ ★
感谢参与，应助指数 +1
gmy1990: 金币+1 2014-10-01 23:55:00
幻亦真: 金币+1 2014-10-03 18:26:35
有化学反应吗？没有的话用分子力学吧
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理论与计算化学，化学物理，生物物理
2楼2014-10-01 00:16:33
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yongleli

木虫 (正式写手)

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感谢参与，应助指数 +1
幻亦真: 金币+1 2014-10-03 18:26:43
请使用Todd Martinez的程序
http://www.petachem.com/products.html
前提是你有GPU
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3楼2014-10-02 04:50:59
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dreamyeye

木虫 (著名写手)
听说现在超算中心的机群都能处理几亿个原子的体系了，是真的吗？
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4楼2014-10-03 16:18:45
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