[gmx-users] pdb2gmx warning residue mapping
Nikhil
scinikhil at gmail.com
Wed Jul 1 20:20:04 CEST 2015
Dear all,
when i run pdb2gmx -f name.pdb with charmm27 and tip3 water model for my
structure i got an warning:
Residue 1 named GLN of a molecule in the input file was mapped to an
entry in the topology database,but the atom CA used in that entry is not
found in the input file.Perhaps your atom and reside naming needs to be
fixed.
when i checked my structure for four or five times i couldnt find any
problem atom CA which is defined in charmm27 still why this error.
how to solve this error or if i avoid and proceed it will make problem
during minimization and md?
here is GLN entry
ATOM 42 CD2 LEU A 6 -7.733 -2.176 0.996 1.00 0.00
C
ATOM 43 CA GLN A 1 -3.232 3.298 -0.224 1.00 0.00
C
ATOM 44 CB GLN A 1 -4.479 3.910 0.508 1.00 0.00
C
ATOM 45 CG GLN A 1 -4.699 5.392 0.155 1.00 0.00
C
ATOM 46 CD GLN A 1 -6.125 5.743 0.501 1.00 0.00
C
ATOM 47 NZ GLN A 1 -6.625 7.021 0.232 1.00 0.00
N
ATOM 48 OD GLN A 1 -6.886 4.863 0.922 1.00 0.00
O
ATOM 49 HN GLN A 1 -2.342 1.326 0.325 1.00 0.00
H
ATOM 50 HN LEU A 2 -1.012 3.459 -1.579 1.00 0.00
H
ATOM 51 HN LYS A 3 0.953 2.002 -0.768 1.00 0.00
H
ATOM 52 HN ALA A 4 1.202 -0.067 -0.562 1.00 0.00
H
ATOM 53 HN LEU A 6 -2.606 -0.728 0.937 1.00 0.00
H
ATOM 54 HN LYS A 5 -0.672 -1.114 0.652 1.00 0.00
H
ATOM 55 HA LEU A 2 0.683 5.077 -1.474 1.00 0.00
H
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