[gmx-developers] enatiomer conversion

[Anton Feenstra]

Tony Zhou wrote:
> 
> Hi All,
> I tried to do FDTI for the enantiomers of dipeptide, from S to R form.
> Did someone has some protocol or suggestions how to do that?
> I would appreciate your kind helps very much!

More or less trivial: there is an improper dihedral for the CA atom,
which keeps the tetrahedral arrangement. You can either swap the sign
of the angle parameter, or swap e.g. the N and C atoms.

To create the mirror coordinates, you could use 'editconf -scale 1 1
-1'.


PS. This seems more like a 'Users' question, not 'Developers'...

PPS. I don't know what 'FDTI' means...?

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
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