[gmx-users] NMR chemical shift restraints

[Thomas Evangelidis]

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




-- 

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Thomas Evangelidis

PhD student

Biomedical Research Foundation, Academy of Athens

4 Soranou Ephessiou , 115 27 Athens, Greece

email: tevang at bioacademy.gr

          tevang3 at gmail.com


website: https://sites.google.com/site/thomasevangelidishomepage/
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