[COOT] coot does not save hydrogens.
I added H atoms in coot and they appear in the list of atoms, but when coordinates are saved, they are not saved with the rest of the atoms. Is there a way of saving them or is this not advised? I can put them on during refinement and they are just ridding anyway. kas 0.9.6 version. Kenneth A. Satyshur, M.S., Ph.D. Scientist Emeritus From: College of Ag and Life Sciences: Department of Bacteriology; School of Medicine and Public Health: Departments of Biomolecular Chemistry, Neuroscience, Oncology, and Carbone Cancer Center (Small Molecule Screening Facility) University of Wisconsin-Madison Madison, Wisconsin, 53706 608-215-5207 To unsubscribe from the COOT list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=COOT=1 This message was issued to members of www.jiscmail.ac.uk/COOT, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
[COOT] key binding for difference map peaks
Hi all, this used to work (a while ago) from my-settings.scm for a key binding to get a list of difference map peaks: (add-key-binding "Difference map peaks" "b" (lambda () (difference-map-peaks 2 0 4 2.0 1 1))) but now (and for quite some time) it mentions wrong number of arguments: *(graphics-general-key-press-hook 98)* ((safe_scheme_command) Error in proc: key: wrong-number-of-args args: (#f Wrong number of arguments to ~A (difference-map-peaks) #f)) >From what I can tell, the manual still indicates 6 arguments. 11.57.1 difference-map-peaksfunction: *difference-map-peaks* *imol imol_coords level max_closeness do_positive_level_flag do_negative_level_flag* Where: - *imol* is an integer number - *imol_coords* is an integer number - *level* is a number - *max_closeness* is a number - *do_positive_level_flag* is an integer number - *do_negative_level_flag* is an integer number generate a list of difference map peaks peaks within max_closeness (2.0 A typically) of a larger peak are not listed. Any hints or ideas if something has changed on the command or I'm missing something? Thanks, Seth To unsubscribe from the COOT list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=COOT=1 This message was issued to members of www.jiscmail.ac.uk/COOT, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
