[gmx-users] Charmm36M neutral C-terminal Proline

[Akshay]

Hello All,

I seem to be having a very particular issue with the Charmm36M force-field
available at http://mackerell.umaryland.edu/charmm_ff.shtml. The issue
occurs when using pdb2gmx's -ter flag and selecting a neutral COOH terminal
when the C-terminal residue is a Proline.

Then, when subsequent grompping, I get the two errors below where both
lines pertain to the Proline backbone CA-C bond.

ERROR 1 [file topol.top, line 493]:
  No default U-B types
ERROR 2 [file topol.top, line 649]:
  No default Proper Dih. types

Anyone else facing this issue or should I raise the issue with the 36M
developers?

Thanks,
Akshay