Efficient path sampling on multiple reaction channels
نویسندگان
چکیده
منابع مشابه
2 1 N ov 2 00 7 efficient path sampling on multiple reaction channels
Due to the time scale problem, rare events are not accessible by straight forward molecular dynamics. The presence of multiple reaction channels complicates the problem even further. The feasibility of the standard free energy based methods relies strongly on the success in finding a proper reaction coordinate. This can be very difficult task in high-dimensional complex systems and even more if...
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2008
ISSN: 0010-4655
DOI: 10.1016/j.cpc.2008.01.023