No default Proper Dih. types

User discussions
1

Dear GMX users,
I would like to simulate D amino acid-containing peptides using GMX2018.7 and CHARMM36. I downloaded the last version of Charmm36 from the official site.
grompp tells the following error message:

ERROR 1 [file topol.top, line 550]:
No default Proper Dih. types

The line was specified the dihedral angle of CA(d-aminoacid)-C-N-CA(L-amino acid).

Is it possible to set the dihedral angle as follows?
CTD1 C NH1 CT1 9 0.000000 6.694400 1
CTD1 C NH1 CT1 9 180.000000 10.460000 2

Best regards,

Mijiddorj

2

Yes, that’s the correct approach. I’ll add the missing dihedrals for a future release.

3

Dear Justin,
I see. Thank you very much.