On 21/06/2011 8:30 AM, Thomas Evangelidis wrote:
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.
Various kinds of (time-averaged) restraints can be imposed (details in
the manual), and NMR data can be the source for these. For details of
the latter, I can only suggest searching the literature for publications
that report how they derived such restraints.
Mark
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