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<p>Hello all!</p>
<p>my question is about the specific way grompp handles the dihedraltypes 1 and 9. I realized that internally</p>
<p>both types are saved together in the same list (which is bt[ftype] in the push_dihedraltype() function), while all
</p>
<p>other types are pushed in separate lists.</p>
<p>This leads to dihedrals with types 1 or 9 being matched to dihedraltypes (if they are assigned default values)</p>
<p>with any of 9 or 1 types, independent of their actual function-type. It could also lead to a dihedraltype with type 9</p>
<p>being added as multiple dihedral to a directly preceding dihedraltype with type 1 (if they have matching bondtypes).<br>
</p>
<p>I guess mixing types 1 and 9 is discouraged and there does not seem to be a standard gmx ff-file that would do this.</p>
<p>However, since matching of all other types is exlusive for those types, I do not understand why this approach was chosen.</p>
<p>It is legal to mix all other types in random order in the dihedraltypes section as well.<br>
</p>
<p>Why is there no individual enum for 9 in the types/idef.h as is the case with all other types 1,2,3,4,5,8?</p>
<p>Any help is greatly appreciated,</p>
<p>regards Martin<br>
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