[AMBER] running Free Energy Perturbation with amber20

From: Laura SCALVINI <laura.scalvini.unipr.it>
Date: Tue, 27 Jul 2021 06:58:30 +0000

Dear Amber users,
I am planning to run free energy perturbation using Amber20. My plan is to perform a perturbation to move from an indole ring to a tetrahydroquinoline ring, i.e, I will need to break and build a part of complex ring system. So, I am writing to ask if is possible to run such a perturbation with Amber. I would also ask if it is possible have any indication about tutorials on free energy perturbation with Amber (I have found some examples, such as http://ambermd.org/tutorials/advanced/tutorial9/#home but I would like to know if there is something more recent).
Many thanks in advance for your time and help,


Laura Scalvini, PhD
University of Parma - Food and Drug Department
Parco Area delle Scienze 27/A 43124-Parma
+39 0521-905063

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Received on Tue Jul 27 2021 - 00:00:02 PDT
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