Topic Options
#37774 - 12/08/19 03:25 AM D-peptides in GROMACS
Mohsen Offline
Forum Member

Registered: 03/01/19
Posts: 11
Hello
I want to simulate interaction of D-peptides with some proteins using MD and CHARMM force field.
As you know, the CHARMM force field for GROMACS is provided by MacKerell lab:
http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs

Does the parameters of D-peptides are provided in CHARMM? and Does these parameters exist in the files of MacKerell lab?

Top
#37776 - 12/08/19 11:08 AM Re: D-peptides in GROMACS [Re: Mohsen]
rmv Offline

Forum Member

Registered: 09/17/03
Posts: 8416
Loc: 39 03 48 N, 77 06 54 W
The files distributed in the toppar directory in the original format do contain D amino acids--

Code:
% ls stream/prot
toppar_all36_prot_aldehydes.str          
toppar_all36_prot_arg0.str
toppar_all36_prot_c36_d_aminoacids.str   
toppar_all36_prot_c36m_d_aminoacids.str
toppar_all36_prot_fluoro_alkanes.str     
toppar_all36_prot_heme.str
toppar_all36_prot_model.str              
toppar_all36_prot_modify_res.str
toppar_all36_prot_na_combined.str        
toppar_all36_prot_pyridines.str
toppar_all36_prot_retinol.str


A stream file for the recent c36m protein FF is available, as well as one for the older c36 FF. The residue names all have the letter D added, the chiral Calpha configuration is inverted, and the CMAP correction is modified accordingly.

I do not know if they are included in the GROMACS conversion, however.
_________________________
Rick Venable
computational chemist


Top
#37777 - 12/08/19 05:34 PM Re: D-peptides in GROMACS [Re: Mohsen]
lennart Offline

Forum Member

Registered: 09/25/03
Posts: 4760
Loc: ~ 59N, 15E
It is of course always possible to use CHARMM for the simulations...
_________________________
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

Top

Moderator:  alex, chmgr, John Legato