[gmx-users] question about aminoacids.rtp file when adding a new residue

Justin Lemkul jalemkul at vt.edu
Tue Sep 4 13:53:05 CEST 2012

On 9/4/12 7:51 AM, reisingere at rostlab.informatik.tu-muenchen.de wrote:
> Ah okey, thank you.
> But now I have another question. Where can I get the charge and the
> chargegroup of the atoms of my residue?
> I have a serine with a phosphate on it. But I do not know the charges of
> the atoms. Can you give me a hint where I can find them?

Unless someone has already published suitable parameters (and many force fields 
can deal with phosphorylated residues), you have to derive them yourself.




Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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