Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes
نویسندگان
چکیده
منابع مشابه
Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes
The molecular-dynamics-based calculation of accurate free energy differences for biomolecular systems is a challenging task. Accordingly, convergence and accuracy of established equilibrium methods has been subject of many studies, often focusing at small test systems. In contrast, the potential of more recently proposed nonequilibrium methods, derived from the Jarzynski and Crooks equalities, ...
متن کاملEquilibrium free energy differences from nonequilibrium computer simulations: Improving convergence by reducing dissipation
Title of dissertation: Equilibrium free energies from nonequilibrium simulations: Improving convergence by reducing dissipation Suriyanarayanan Vaikuntanathan, Doctor of Philosophy, 2011 Dissertation directed by: Professor Christopher Jarzynski Department of Chemistry and Biochemistry Institute for Physical Science and Technology The estimation of equilibrium free energy differences is an impor...
متن کاملNonequilibrium Equality for Free Energy Differences
Consider a finite classical system in contact with a heat reservoir. A central concept in thermodynamics is that of the work performed on such a system, when some external parameters of the system are made to change with time. (These parameters may represent, for instance, the strength of an external field, or the volume of space within which the system is confined, or, more abstractly, some pa...
متن کاملthe role of russia in transmission of energy from central asia and caucuses to european union
پس ازفروپاشی شوروی،رشد منابع نفت و گاز، آسیای میانه و قفقاز را در یک بازی ژئوپلتیکی انرژی قرار داده است. با در نظر گرفتن این منابع هیدروکربنی، این منطقه به یک میدانجنگ و رقابت تجاری برای بازی های ژئوپلتیکی قدرت های بزرگ جهانی تبدیل شده است. روسیه منطقه را به عنوان حیات خلوت خود تلقی نموده و علاقمند به حفظ حضورش می باشد تا همانند گذشته گاز طبیعی را به وسیله خط لوله مرکزی دریافت و به عنوان یک واس...
15 صفحه اولEquilibrium Free Energies from Nonequilibrium Processes *
A recent result, relating the (irreversible) work performed on a system during a non-quasistatic process, to the Helmholtz free energy difference between two equilibrium states of the system, is discussed. A proof of this result is given for the special case when the evolution of the system in question is modelled by a Langevin equation in configuration space. My purpose in this talk is to pres...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2009
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.21073