Variational Approach to Enhanced Sampling and Free Energy Calculations
نویسندگان
چکیده
منابع مشابه
Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach
Free energy simulations are an established computational tool in modelling chemical change in the condensed phase. However, sampling of kinetically distinct substates remains a challenge to these approaches. As a route to addressing this, we link the methods of thermodynamic integration (TI) and swarm-enhanced sampling molecular dynamics (sesMD), where simulation replicas interact cooperatively...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2014
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.113.090601