[gmx-users] Residue not found in topology

[Amir Zeb]

Hi gromacs users,

I want to simulate a protein where one of the lysine residues is modified
to acetylated lysine and has been denoted by KAC. I want to simulate it by
CharmM 36 ff, but it gave me this error.


Program gmx pdb2gmx, VERSION 5.1.4
Source code file:
/home/chip/Downloads/gromacs-5.1.4/src/gromacs/gmxpreprocess/resall.c,
line: 645

Fatal error:
Residue 'KAC' not found in residue topology database
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors


Is CharmM 36 ff capable to simulate modified residue acetylated lysine?
If yes, what is the ff compatible notation for acetylated lysine?
If not, which ff can I use to simulate acetylated lysine?

Thanks in advance!

Amir