[gmx-users] pyroglutamate in gromos53a6

Henry Hocking H.G.Hocking at uu.nl
Tue Nov 22 17:10:23 CET 2011

Dear all,

Where can I find gromos53a6.ff parameters for pyroglutamate (PCA/  

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 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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