[gmx-users] D-proline

Stefano Pieraccini Stefano.Pieraccini at unimi.it
Fri Sep 24 10:28:44 CEST 2010


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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