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幻亦真

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[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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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!