[gmx-developers] Missing dihedral define

[Berk Hess]

Thanks for reporting this.

Could you file an issue on redmine.gromacs.org and attach the input 
files needed to reproduce this?

Cheers,

Berk

On 02/08/2019 16.34, Zachmann, Martin wrote:
>
> Hello
>
> there is a separate residue for charged GLN (QLN) in the 
> OPLS-forcefield file aminoacids.rtp.
>
> This residue uses the preprocessor define "dih_GLN_chi4_C_C_O_H" for a 
> dihedral parameter set.
>
> However, this macro is not defined anywhere (esp. not in ffbonded.itp 
> with all the others).
>
> The reason why grompp does not complain, is because the function 
> push_bond() uses sscanf
>
>    nread = sscanf(line,format,&cc[0],.....
>
> expecting double values. When strings are read instead, the variable 
> nread is zero, and grompp assumes
>
> default values for this dihedral.
>
> If I'm correct, we should either delete the non-existing macro, or 
> have to add values for this dihedral.
>
> Thank you for your time,
>
> regards Martin
>
>

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