QM/MM examples

[Ashutosh]

Hello all.

Can someone help me with QM/MM examples?

I am trying to study protein-ligand type environment. I need examples which detail how to define QM part, and leave the rest out for MM part. 

If there are any sorts of tutorials, that would be very helpful.

Thank you.

[Edoardo Aprà]

https://rawgit.com/nwchemgit/nwchem-wiki/master/tutorial_singapore2012/6_NWChem_MD_QMMM.pdf

https://nwchemgit.github.io/QMMM.html

[Ashutosh]

Thank you, Edoardo.

However, the urls mention about examples, and detail about them. But, there is no example file to download, and run a sort of sample calculation. Could you help me with that?

Thanks.

Sender notified by Mailtrack 12/10/20, 23:32:04

On Mon, Oct 12, 2020 at 9:20 PM Edoardo Aprà <edoard...@gmail.com> wrote:

https://rawgit.com/nwchemgit/nwchem-wiki/master/tutorial_singapore2012/6_NWChem_MD_QMMM.pdf

https://nwchemgit.github.io/QMMM.html

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[Edoardo Aprà]

A few tar files have been uploaded to

https://nwchemgit.github.io/tutorial_singapore2012/index.html

[Ashutosh]

Thanks Eduardo. Appreciate it a lot.

Would go through it, and let you know if in case i need any further assistance.

Thanks a lot again!

Sender notified by Mailtrack 14/10/20, 17:29:29

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