[CP2K-user] [CP2K:16336] Re: Setting up QM/MM system

[Moser Mario]

Here is the system ( i had to remove the water else the file was to heavy 
and i couldn't post it).

Le jeudi 2 décembre 2021 à 22:37:12 UTC+1, Moser Mario a écrit :

> Dear all,
> im still new  to cp2k and im trying to set up a QM/MM system between the 
> histidines of my protein and the zinc atoms present in the system 
> (system.pdb attached in second message ).
> I also attached my input file, im wondering how to select efficiently 
> MM_INDEX in &QM_KIND , &LINK with QM_index and MM_index and also RADIUS. 
> I did it by hand for MM_INDEX to select the atoms i want to be treated in 
> QM and if i want to select more amino acids it wouldn't be very practical, 
> i tried this : 
> https://docs.bioexcel.eu/qmmm_bpg/en/main/system_preparation/selecting_qm_atoms.html 
> but it did not work for me.
>
> Best regards,
> Mario.
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/3be46e44-291a-4373-9dd3-95ecdcbc9ba2n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211203/52faf825/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: system.pdb
Type: application/vnd.palm
Size: 68810 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211203/52faf825/attachment.bin>