[gmx-users] Difference between NH2 in c-term and aminoacids

[Justin Lemkul]

On 6/19/19 3:51 AM, Myunggi Yi wrote:
> Dear users,
>
> I am modifying top files to prepare my own n- and c-termini.
>
> Can someone explain why charges in the NH2 residue in "aminoacids.n.tdb"
> file and "aminoacids.rtp" are different?

Amines (the NH2 terminus) and amides (NH2 group added onto the 
C-terminus) are chemically different.

-Justin

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Justin A. Lemkul, Ph.D.
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