[gmx-users] No default Proper Dih. types
d.petrovic at fz-juelich.de
Sat Aug 8 10:05:11 CEST 2015
I have a similar problem. Recently I tried to implement a functionalized Cys
residue into the amber99sb-ildn.
I added a new residue into aminoacids.rtp, aminoacids.hdb, I defined
everything new in atomtypes.atp and ffnonbonded.itp, and I added in
necessary [ bondtypes ], [ angletypes ], and [ dihedraltypes ] into ffbonded.itp.
I got topology from the Acpype, so my proper dihedrals are of the
RB type (func. = 3). So, in ffbonded.itp after [ dihedraltypes ] section from
the original ff, I added my new [ dihedraltypes ] section with the RB
dihedrals from the acpype which was followed by the impropers
[ dihedraltypes ] section.
However, after running grompp, I get the following message:
ERROR 1 [file topol.top, line 46579]:
No default Angle types
ERROR 2 [file topol.top, line 66304]:
No default Proper Dih. types
There is only one error for the angles (though I check and the
angle of these atomtypes was explicitly defined in ffbonded.itp.
There are, however, many errors concerning the dihedrals. Can it
be because I'm using RBs? Or maybe my order was wrong so
Gromacs can't read it?
Thanks for any help.
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