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" <[email protected]> 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 -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
