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

Justin A. Lemkul jalemkul at vt.edu
Wed May 23 14:16:52 CEST 2012

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


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