Re: [AMBER] RESP charges for capped C termimal glycine: NHCH2CONH2

From: David A Case <>
Date: Sun, 14 Jan 2018 09:01:30 -0500

On Sat, Jan 13, 2018, Dave Cerutti wrote:

> 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.

Just to add to Dave's note: more conventional libraries, like those used
for ff14SB, also have an NHE capping group.


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Received on Sun Jan 14 2018 - 06:30:04 PST
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