Dear GROMACS users, I've read in the manual and in previous posts that NMR chemical shifts can be computed from phi/psi angles. However, it was unclear whether the inverse is possible with GROMACS, namely to use chemical shifts (1H, 13C, 15N) as restraints (possibly as secondary structure restraints with a given propensity) during MD simulations. I would be grateful if any experienced member could clarify this for me.
thanks in advance, Thomas -- ====================================================================== Thomas Evangelidis PhD student Biomedical Research Foundation, Academy of Athens 4 Soranou Ephessiou , 115 27 Athens, Greece email: [email protected] [email protected] website: https://sites.google.com/site/thomasevangelidishomepage/
-- 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
