Dear GROMACS users,<br><br>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.<br>
<br>thanks in advance,<br>Thomas<br><br><br><br clear="all"><br>-- <br>
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<p style="margin-bottom: 0cm;" align="LEFT">Thomas Evangelidis</p>
<p style="margin-bottom: 0cm;" align="LEFT">PhD student</p>
<p style="margin-bottom: 0cm;" align="LEFT">Biomedical Research
Foundation, Academy of Athens</p>
<p style="margin-bottom: 0cm;" align="LEFT">4 Soranou Ephessiou , 115 27
Athens, Greece<br><br>email: <a href="mailto:tevang@bioacademy.gr" target="_blank">tevang@bioacademy.gr</a></p>
<p style="margin-bottom: 0cm;" align="LEFT"> <a href="mailto:tevang3@gmail.com" target="_blank">tevang3@gmail.com</a></p>
<p style="margin-bottom: 0cm;" align="LEFT"><br>website:
<a href="https://sites.google.com/site/thomasevangelidishomepage/" target="_blank">https://sites.google.com/site/thomasevangelidishomepage/</a></p>
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