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Hi! I'm trying to use with an input pdb formatted like this:
ATOM 1 N GLY 1 -11.586 12.453 18.203 1.00 0.00 N
ATOM 2 CA GLY 1 -11.312 12.859 16.828 1.00 0.00 C
ATOM 3 C GLY 1 -11.195 11.688 15.875 1.00 0.00 C
ATOM 4 O GLY 1 -10.867 10.578 16.281 1.00 0.00 O
ATOM 5 HA1 GLY 1 -12.096 13.529 16.475 1.00 0.00 H
ATOM 6 HA2 GLY 1 -10.348 13.364 16.774 1.00 0.00 H
ATOM 7 HT1 GLY 1 -11.662 13.305 18.793 1.00 0.00 H
ATOM 8 HT2 GLY 1 -10.810 11.855 18.553 1.00 0.00 H
ATOM 9 HT3 GLY 1 -12.479 11.924 18.246 1.00 0.00 H
ATOM 10 N ALA 2 -12.281 11.211 15.289 1.00 0.00 N
I get a warning that no hydrogens are detected and performance will be bad if I leave the atom name in field 3 as is -- HA1, HA2, etc. I could figure out how to convert, but is the performance actually being impacted if it's not recognizing these hydrogen atom names? Thanks so much!
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