If you want to take the plunge, Stephane, ff15ipq has parameters for the
NHE capping group, which can be added as -GLY-NHE to make a terminal
residue. ff15ipq is one of the youngsters in the Amber force field family
but we've done pretty extensive validation simulations with it.
source leaprc.protein.ff15ipq
source leaprc.water.spceb
goes in the tleap input.
Dave
On Sat, Jan 13, 2018 at 8:50 AM, ABEL Stephane <Stephane.ABEL.cea.fr> wrote:
> Hello Amber users
>
> before to derive new RESP charges for capped C-glycine : ---NHCH2CONH2, I
> would to know charges for this group exist used in simulations. I have
> searched in literature but I did not find any papers.
>
> Thank in advance you for your help and happy new year
>
> Stéphane
>
>
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Received on Sat Jan 13 2018 - 21:00:02 PST
