[AMBER] Simulating drug molecules in lipid bilayers

From: Christopher Faulkner <FaulknerC3.cardiff.ac.uk>
Date: Tue, 12 Jun 2018 12:29:47 +0000

Dear Amber users,

I built some lipid systems using charmm gui and converted them to amber lipid format using the charmmlipid2amber.py script. I have simulated them to the desired amount of time and I am now interested in adding some small drug molecules to the systems. Does anybody know how I can take the equilibrated coordinates from the pure lipid simulations and add the drug molecules to them and retain the lipid14 format so I can simulate the combined systems? I have the pdb files for the drug molecules and their parameters were generated using AMBER GAFF.

Any help is much appreciated.


Christopher Faulkner

PhD student

Cardiff University

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Received on Tue Jun 12 2018 - 06:00:03 PDT
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