Efficiency of the multicanonical simulation method as applied to peptides of increasing size: The heptapeptide deltorphin

: The advantage of the multicanonical (MUCA) simulation method of Berg and coworkers over the conventional Metropolis method is in its ability to move a system effectively across energy barriers thereby providing results for a wide range of temperatures. However, a MUCA simulation is based on weights (related to the density of states) that should be determined prior to a production run and their calculation is not straightforward. To overcome this difficulty a procedure has been developed by Berg that calculates the MUCA weights automatically. In a previous article (Yas

• Type: Journal
• Year: 2002
• Where: JCC
• Authors: Fatih Yaar, Handan Arkin, Tarik Çelik, Bernd A. Berg, Hagai Meirovitch
• Keywords: Comput Chem, Conformational Coverage, Conventional Metropolis Method, JCC 2002