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

[Justin Lemkul]

On 9/4/12 7:37 AM, reisingere at rostlab.informatik.tu-muenchen.de wrote:
> I everybody,
> I add a phosphate to my structure. Now I want to minimize the structure.
> For this approach I have to add the serine with the phosphate as a new
> residue (SEP).
> To do this I first added it into the file "aminoacids.rtp". But here I
> have a question. Is the number after the atom the charge of the atom?
>

Yes.  There is a fully annotated .rtp entry in the manual, section 5.6.1.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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