[gmx-users] pyroglutamate in gromos53a6

[Henry Hocking]

Dear all,

Where can I find gromos53a6.ff parameters for pyroglutamate (PCA/  
PGLU/ PGA) ?

Alternatively, given that I have them in amber99.ff and oplsaa.ff is  
there a way I could adapt these to gromos53a6.ff?

Can I use, for example, the gromos53a6.ff atom types from glutamine,  
add/remove appropriate bonds / angles / impropers and then take the  
corresponding charge values from my amber99.ff/aminoacid.rtp file. I  
assume that what I've just suggested is the cowboy method and that in  
reality it is not that straightforward, right?

Kind regards,

Henry
--------------------------------------------------------
Henry Hocking, PhD

Utrecht University
Bijvoet Center for Biomolecular Research
Padualaan 8
3584 CH Utrecht, The Netherlands

Phone: +31-30-2532875
Fax: +31-30-253 7623
E-mail: H.G.Hocking at uu.nl





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