[AMBER] Open a hole into an equilibrated lipid bilayer

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From: Eduardo R. Almeida <eduardoe.r.a.hotmail.com>
Date: Wed, 13 May 2020 02:44:54 +0000

Dear Amber users,

Does anyone know if there is a way or a toolkit in Amber that automates embedding a molecule into an pre-equilibrated lipid bilayer? For example:a way to open a hole with the specific dimensions of a drug molecule into the center of a water box above the lipid bilayer. After the drug embedding, the next step would be performing an equilibration stage of the system in order to provide the accommodation of both the solvent (water) and the drug molecule in this aforementioned hole.

Best regards,

Eduardo.

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Received on Tue May 12 2020 - 20:00:02 PDT