[gmx-users] D-amino acids' force fields

[Tsjerk Wassenaar]

Hi Mijidorj,

These amino acids are chemically and topologically equivalent to their L
counterparts. For united atom force fields you only need to invert the
improper dihedral at the C-alpha. For atomistic force fields you don't need
to change anything, except the CMAP stuff in Charmm for the backbone
dihedral, and you need to reset the hydrogen position if you used pdb2gmx
for building the topology and the hydrogens.

Cheers,

Tsjerk

On Oct 22, 2016 8:03 AM, "Mijiddorj Batsaikhan" <b.mijiddorj at gmail.com>
wrote:

> Dear users,
>
> Hello, Is there any force field that contains parameters of D-amino acids?
> In my case I need to D-ILE and D-Phe amino acids simulation. Please, advice
> me.
>
> Best regards,
>
> Mijiddorj
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