I used to use the riding hydrogens from shelx when I was doing a neutron refinement a few years ago, now. It might be worth looking at some recent neutron papers to see how the H/D atoms are handled. I think it is mainly done with phenix these days ;-0
If you have electrostatic calculations or other arguments re placing the exchangeable hydrogens, I would just exercise your best judgement. Ultimately your model would have to be acceptable to referees. I am not aware of a server which places hydrogens based on electrostatics, but probably there is? Good luck with it. Jon.C. Sent from ProtonMail mobile -------- Original Message -------- On 11 Nov 2022, 19:46, Murpholino Peligro wrote: > Hi > > What is the best way to add hydrogens to a pdb file for a, probably, last > round of refinement? > > Can hydrogens be added in a pH/pka-dependent manner? Something like this > (https://server.poissonboltzmann.org/) but get a pdb file ready for > phenix.refine/buster/refmac? > > Thanks > > --------------------------------------------------------------- > > 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/
