[AMBER] Protein in mixed of solvents

From: Damiano Spadoni <Damiano.Spadoni.nottingham.ac.uk>
Date: Tue, 23 Nov 2021 20:26:45 +0000

Dear Amber community,

I want to create on tLEAP a system that is composed of a protein in a mixture of solvents (DME and DOL 3:2) enclosed in an octahedral truncated box.
I now Packmol is extensively used to solvate biomolecules in mixed solvents but it does not have the octahedral truncated box option: cubic or spheric only.
I'd like to know of possible workaround(s) to generate similar systems.
What if, in a second time, I want to add organic salts at specific concentration (molarity)?

Best regards,

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Received on Tue Nov 23 2021 - 12:30:02 PST
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