[gmx-users] problem of sodium topology
Albert
mailmd2011 at gmail.com
Sun May 4 10:23:01 CEST 2014
Hello:
I am trying to generate topology for sodium ions under latest CHARMM36
FF with command:
pdb2gmx -f na.pdb -o gmx.pdb
here is the coordinate of my PDB file:
HETATM 3425 NA NA A1220 0.643 -2.136 -1.619 1.00 26.62
but it failed with messages:
arning: Starting residue NA1220 in chain not identified as Protein/RNA/DNA.
Problem with chain definition, or missing terminal residues.
This chain does not appear to contain a recognized chain molecule.
If this is incorrect, you can edit residuetypes.dat to modify the behavior.
8 out of 8 lines of specbond.dat converted successfully
-------------------------------------------------------
Program pdb2gmx, VERSION 4.6.5
Source code file: /home/albert/gromacs-4.6.5/src/kernel/resall.c, line: 642
Fatal error:
Residue 'NA' not found in residue topology database
thank you very much
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