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.hock...@uu.nl
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