[gmx-users] H3 of NPRO missing in AMBER force field

[Justin A. Lemkul]

On 5/23/12 12:17 PM, SebastianWaltz wrote:
> Hallo together,
>
> in the amino acid data base file (aminoacids.rtp) of the amber99sb-ildn
> force field the H3 hydrogen of NPRO is missing.
> Would be nice if someone could add the missing parameters or pose them.
>

There is no H3 in NPRO.  It is a secondary amine, so three H atoms would give it 
five bonds.

-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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