AMBER Archive (2009)

Subject: RE: [AMBER] box volume not understood?

• Previous message: Niel Henriksen: "RE: [AMBER] mm_pbsa-Binding and Stability tests?"
• Maybe in reply to: Jio M: "[AMBER] box volume not understood?"
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The initial box has vdw voids in it, which is why constant pressure
dynamics increases the density. Forcing it by shrinking the box
leads to artifacts that can make equilibration difficult.

Bill

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• Previous message: Niel Henriksen: "RE: [AMBER] mm_pbsa-Binding and Stability tests?"
• Maybe in reply to: Jio M: "[AMBER] box volume not understood?"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]