[gmx-users] itp or top parameters for HEM?

[Jan Riehm]

Hi,

there is a paper from Ulucan et al:

Energetics of hydrophilic protein-protein association and the role of 
water 
(http://pubs.acs.org/doi/abs/10.1021/ct5001796?journalCode=jctcce&quickLinkVolume=10&quickLinkPage=3512&selectedTab=citation&volume=10)

In the supporting info you can find HEME params they used for an amber ff.

I hope that can help.
Best, Jan

Am 07.06.16 um 20:41 schrieb Carla Perez:
> Dear all,
>
>
> I am trying to set up a MD simulation using the AMBER03 forcefield in
> gromacs. I am working with a HEM containing protein and wanted to ask if
> anyone happens to have the itp or top parameters for HEM as there is
> currently no entry in the residue database for AMBER03.
>
>
> Thank you,
>
> Carla