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his modificaiton missing data

Open csbrasnett opened this issue 2 months ago • 9 comments

running eg. martinize2 -f clean.pdb -x cg.pdb -o topol.top -modify HIS:HIS-HP raises an inconsistent data warning about atoms being covered by multiple blocks. Doesn't seem to affect other modifications. Can be fixed by changing the resnames in the input file, but that's not an ideal solution.

Also to note, the HIS-HD modification seems to be wrong, the SC3 bead should become a TN6d, not a as currently is

csbrasnett avatar Dec 13 '24 10:12 csbrasnett