[gmx-users] Error in pdb2gmx
vivek sharma
viveksharma.iitb at gmail.com
Tue Aug 12 08:08:22 CEST 2008
Hello there,
I am trying to run pdb2gmx on 3bzu.pdb file and got the following error
Opening library file /usr/share/gromacs/top/ffG43b1.rtp
Opening library file /usr/share/gromacs/top/aminoacids.dat
Reading 3bzu.pdb...
WARNING: all CONECT records are ignored
Read 'CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1; 6 BETA-HSD1', 8581
atoms
Opening library file /usr/share/gromacs/top/xlateat.dat
26 out of 26 lines of xlateat.dat converted succesfully
Analyzing pdb file
-------------------------------------------------------
Program pdb2gmx, VERSION 3.3.3
Source code file: pdb2gmx.c, line: 878
Fatal error:
Chain identifier 'A' was used in two non-sequential blocks (residue 1034,
atom 7961)
-------------------------------------------------------
as I am new to this field. I'm finding it very difficult to find the reason
and rectify it.
Any suggestion would be of great help......
With Thanx,
Vivek
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