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Re: [ccp4bb]: REFMAC mon-lib problem when using ARP/WARP 6.0 (CCP4i)



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Yong Xiong wrote:

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> Hi every one,
> I have a few "new" ligands in a structure that don't have the full discription in the disctributed monomer libraries. I managed to creat the full
> discriptions and Refmac5 would take them, in the "Library" entry of CCP4i/Run Refmac5, and refined well. However, when I tried to use ARP/WARP 6.0
> with the option "improvement of model by atoms update and refinement", where do I put the new *cif file I generated? The default lib of course failed
> when Refmac5 started. BTW, I am using CCP4i in version 4.2.1.

Arp/wARP 6.0 can read a REFMAC library file but only in 'solvent building' mode
('refmac parameters'/use user defined library')- btw, thats where you cna also choose to
use TLS, one of my favorites these days.

Indeed it can not read a user defined library while "improvement of model by atoms update and refinement".
The reason that we chose that is that when you use the above protocole we presume you have either
a crude model to improve or a missing ligand that you want to see if it will appear or not. If the ligand
is already modelled I would not use that protocole and would discourage people of using it, thus I chose
not to give the option.

    Tassos

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