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2012
We review the basic theoretical principles of the adaptive resolution simulation scheme (AdResS). This method allows to change molecular resolution on-the-fly during a simulation by changing the number of degrees of freedom in specific regions of space where the required resolution is higher than in the rest of the system.
Matej, Praprotnik, Luigi, Delle Site
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We review the basic theoretical principles of the adaptive resolution simulation scheme (AdResS). This method allows to change molecular resolution on-the-fly during a simulation by changing the number of degrees of freedom in specific regions of space where the required resolution is higher than in the rest of the system.
Matej, Praprotnik, Luigi, Delle Site
openaire +2 more sources
2001
Abstract Molecular modelling or computational chemistry have come a long way. From the era when they were restricted to a small number of scientists using very specialized and user-unfriendly software/hardware to the present where we are confronted with a vast amount of well integrated programs and relatively cheap hardware.
openaire +1 more source
Abstract Molecular modelling or computational chemistry have come a long way. From the era when they were restricted to a small number of scientists using very specialized and user-unfriendly software/hardware to the present where we are confronted with a vast amount of well integrated programs and relatively cheap hardware.
openaire +1 more source