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

Justin Lemkul jalemkul at vt.edu
Fri Jun 21 16:08:40 CEST 2019

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 A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129


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