[gmx-users] overriding -ignh flag
Yogesh Sharma
yogesh.rma13 at gmail.com
Wed Feb 5 19:46:23 CET 2020
hi everyone,
I want to override -ignh tag as this tag is stripping hydrogens off amino
acid side chains, which might incorporate artifacts. my N and C terminals
are NH3+ and coo-
gmx pdb2gmx -f y.pdb -o y_pro.gro -water spc -his -ter
i am getting Fatal error:
Atom HA in residue MET 1 was not found in rtp entry MET with 11 atoms while
sorting atoms.
ATOM 1 N MET X 1 36.214 42.372 20.531 0.00 0.00
ATOM 2 HT1 MET X 1 35.813 41.445 20.781 0.00 0.00
ATOM 3 HT2 MET X 1 35.746 42.657 19.648 0.00 0.00
ATOM 4 HT3 MET X 1 35.967 43.009 21.315 0.00 0.00
ATOM 5 CA MET X 1 37.678 42.198 20.410 0.00 0.00
ATOM 6 HA MET X 1 38.179 43.150 20.502 0.00 0.00
ATOM 7 CB MET X 1 38.105 41.245 21.499 0.00 0.00
ATOM 8 HB1 MET X 1 38.862 40.523 21.124 0.00 0.00
ATOM 9 HB2 MET X 1 37.271 40.587 21.823 0.00 0.00
ATOM 10 CG MET X 1 38.740 41.847 22.761 0.00 0.00
ATOM 11 HG1 MET X 1 39.031 40.967 23.374 0.00 0.00
ATOM 12 HG2 MET X 1 38.131 42.586 23.324 0.00 0.00
ATOM 13 SD MET X 1 40.389 42.642 22.497 0.00 0.00
ATOM 14 CE MET X 1 40.740 42.470 24.299 0.00 0.00
ATOM 15 HE1 MET X 1 40.704 41.389 24.553 0.00 0.00
ATOM 16 HE2 MET X 1 40.132 43.023 25.047 0.00 0.00
ATOM 17 HE3 MET X 1 41.809 42.739 24.433 0.00 0.00
ATOM 18 C MET X 1 38.114 41.717 19.047 0.00 0.00
ATOM 19 O MET X 1 37.405 40.927 18.465 0.00 0.00
HA is not even NH3+ hydrogen. what should be the appropriate nomenclature
here? Many of hydrogen atoms are not listed in .rtp files. how should i
refine my pdb without compromising with hydrogens?
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