Le 18/06/2025 à 18:53, Cherry, Kendall via AMBER a écrit :
> I think there will have to be a trade-off between accurately modeling
> the protein and the lipids, if I understand these barostats correctly. I
> am most concerned with modeling the protein accurately; if this is the
> case, should I go with the Monte Carlo barostat?
Dear all,
I saw that Callum Dickson already answered that properly, but he had not
mentionned his github code here:
https://github.com/callumjd/AMBER-Membrane_protein_tutorial
Using the provided lipid and min/heat/equi parameters (many thanks for
that) I successfully run many MD simulations
of membrane systems flawlessly.
Best,
Stéphane
--
Maître de conférences Hors Classe, PEDR, HDR
US2B, Nantes Université, CNRS, UMR 6286, Team Structural Bioinformatics, F-44000 Nantes
http://www.us2b.univ-nantes.fr/ -http://www.steletch.org
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Received on Fri Jun 27 2025 - 03:30:03 PDT
