Thanks Eleanor.
Yes, only refine waters.
Best regards,
Pedro
________________________________
From: Eleanor Dodson <eleanor.dod...@york.ac.uk>
Sent: Monday, June 26, 2023 4:42 PM
To: De La Torre Marquez, Pedro Luis <pedro_delatorremarq...@meei.harvard.edu>
Cc: CCP4BB@jiscmail.ac.uk <CCP4BB@jiscmail.ac.uk>
Subject: Re: [ccp4bb] Script to refine water molecules - help
External Email - Use Caution
Do you mean only refine waters? In a general refinement run the waters will be
refined along with protin/ligands etc..
Eleanor
On Mon, 26 Jun 2023 at 20:54, De La Torre Marquez, Pedro Luis
<pedro_delatorremarq...@meei.harvard.edu<mailto:pedro_delatorremarq...@meei.harvard.edu>>
wrote:
Dear all,
I hope everything is going well.
Back in 2019, I was using a script to refine all water molecules automatically
during the refinement of an X-ray crystal structure. I no longer remember such
script. Any suggestion?
I will really appreciate it.
Pedro.
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