[gmx-users] Re: ffG45a3 force field rtp file

[Dongsheng Zhang]

Dear David,

I add NAC residue to ffG45a3.rtp as the following:

[ NAC ]
 [ atoms ]
    N     N    -0.28000     0
    H     H     0.28000     0
   CA   CH3     0.00000     1
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_20   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_31   
    H     N    CA     ga_17   
   -C     N    CA     ga_30   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_4    

Please check it is correct. I get this by modifying GLY section, 
The angle I added to ACE is:

CA     C     O    ga_29   


Have a nice day!


Dongsheng


> Message: 8
> Date: Wed, 25 Jan 2006 09:56:01 +0100 (CET)
> From: David van der Spoel <spoel at xray.bmc.uu.se>
> Subject: Re: [gmx-users] ffG45a3 force field rtp file
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID:
> 	<Pine.LNX.4.44.0601250955450.20421-100000 at rembrandt.bmc.uu.se>
> Content-Type: TEXT/PLAIN; charset=US-ASCII
> 
> On Tue, 24 Jan 2006, Dongsheng Zhang wrote:
> 
> >Hello, everyone,
> >
> >Recently, I am using ffG45a3 force field. It seems that there is one
> >angle missed for residue ACE in the rtp file. That is the angle between
> >CA C O . David, could you please add residue NAC in the rtp file in the
> >next version? It suprises me that NAC is included in ffG45a3.hdb, but
> >not in ffG45a3.rtp.
> >
> 
> please send me the corrected entries and I will put them in.
> 
> 
> >Best wishes to everyone!
> >
> >
> >Dongsheng
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> 
> -- 
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,  	75124 Uppsala, Sweden
> phone:	46 18 471 4205		fax: 46 18 511 755
> spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> 
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