[gmx-users] grompp problem

Tom Lenaerts tlenaert at vub.ac.be
Thu Mar 15 12:39:11 CET 2007

Hi all,

To work with PTR in gromacs I added the residue information in  
ffG53a6.rtp, added the unknown atom names () to  ffG53a6.atp and  
added the residue name to aminoacids.dat.
this allowed me to make the topology file  using pdb2gmx, create the   
box and fill it with water.  Now I want to perform the energy  
minimisation by first doing grompp.  Then
I get an error

Back Off! I just backed up mdout.mdp to ./#mdout.mdp.3#
checking input for internal consistency...
calling /usr/bin/cpp...
processing topology...
Generated 165 of the 1596 non-bonded parameter combinations
Cleaning up temporary file grompp8BMpzT
Program grompp, VERSION 3.3
Source code file: toputil.c, line: 61

Fatal error:
Atomtype 'CB' not found!

Yet I added the atom CB to the ffG53a6.atp file ... so what can be  
the problem here?


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