AMBER Archive (2008)

Subject: AMBER:Some questions about replica exchan ge

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Dear all,
I want to perform MD simulations using replica exchange method. However, before starting the replica exchange simulation, I need to determine the number of replicas and the temperatures for each replica for the simulated system.
I have no idea how to choose these, i.e. the reasonable numbers of replicas to use and an optimum temperature distribution.
Can someone give me some advices, and any command of yours will be a great help for me.
Thank you.
Sincerely,
zehan hu
 
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• Next message: Gustavo Seabra: "Re: AMBER: Ligand force field generation, and its consistency with the force field of the protein."
• Previous message: luzhenw1_at_msu.edu: "AMBER: about RMSD per residue"
• In reply to: SeungPyo Hong: "AMBER: Ligand force field generation, and its consistency with the force field of the protein."
• Next in thread: Ross Walker: "RE: AMBER:Some questions about replica exchan ge"
• Reply: Ross Walker: "RE: AMBER:Some questions about replica exchan ge"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]