Hi,
You need to create a new force field library for Gly - in the neutral
or in the Zwitterion form...
regards, Francois
> I want to simulate Glycine with amber,what I done like this:
>
> tleap -s -f $AMBERHOME/dat/leap/cmd/leaprc.ff99SB
>
> a = sequence{GLY}
>
> saveamberparm a gly.prmtop gly.inpcrd
>
> but I found that Gly residue in amber is NH-CH2-CO which reduces a -H and a
> -OH compared with the real Glycine like NH2-CH2-COOH, so how can I add
> these two parts to generate a Glycine complete prmtop file?
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Received on Fri Sep 06 2013 - 03:00:02 PDT
