There is a very old CCP4 program “sort water” which tries to do that, but I have no idea whether it still works :-(
see https://www.ccp4.ac.uk/html/sortwater.html Phil > On 13 Aug 2025, at 12:21, Firdous Tarique <[email protected]> wrote: > > CAUTION: This email originated from outside of the LMB: > [email protected]. > Do not click links or open attachments unless you recognize the sender and > know the content is safe. > If you think this is a phishing email, please forward it to > [email protected] > > -- > Hello everyone > > I have a situation where the water molecules in my protein chains are not > named correctly. For example I want water molecules in protein Chain A to be > named as Chain A but few water molecules are named as chain B. As the water > numbers in hundreds it is difficult to do it manually. Is there a way where > water molecules near chain A (let's say within 3.5 A) are automatically > renamed as chain A ? > > Any help is appreciated > > Best > > Firdous > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
