[gmx-users] D-proline

[Tsjerk Wassenaar]

Hi Stefano,

Using C N CA CD instead of C CA N C inverts the improper dihedral. And
unlike all atom force fields, you can start from an L-proline  :)

Cheers,

Tsjerk

On Sep 24, 2010 10:46 AM, "Stefano Pieraccini" <Stefano.Pieraccini at unimi.it>
wrote:



Dear Gromacs users,



I would like to use gromacs to simulate a peptide containing a D-proline
using the opls force field. I guess that, considering that L- and D- PRO
differs only for chirality, the two a.a. topologies should little differ,
and that an improper torsion and/or torsional terms should be modified in
D-PRO topology with respect to L-PRO, but I am not sure on how to modify the
improper torsion ( it is _C CA N CD in L-pro) and if it is correct to do so
or only torsional terms should be modified.



Thank you in advance



Stefano Pieraccini

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