[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  





More information about the gromacs.org_gmx-users mailing list