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?
Tom
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