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- W2107965661 abstract "A new algorithm is introduced to perform the multiple time step integration of the equations of motion for a molecular system, based on the splitting of the nonbonded interactions into a series of distance classes. The interactions between particle pairs in successive classes are updated at a progressively decreasing frequency. Unlike previous multiple time-stepping schemes relying on distance classes, the present algorithm sorts interacting particle pairs by their next update times rather than by their update frequencies. For this reason, the proposed scheme is extremely flexible with respect to the number of classes that can be employed (up to hundred or more) and the distance dependence of the relative time step size (arbitrary integer function of the distance). It can also easily be adapted to classes defined based on a criterion other than the interparticle distance (e.g., interaction magnitude). Different variants of the algorithm are tested in terms of accuracy and efficiency for simulations of a pure water system (6167 molecules) under truncated-octahedral periodic boundary conditions, and compared to the twin-range method standardly used with GROMOS96 (short- and long-range cutoff distances of 0.8 and 1.4 nm, pair list and intermediate-range interactions updated every five steps). In particular, multiple time-stepping schemes with an accuracy comparable to that of the twin-range method can be designed, that permit to increase the effective (long-range) cutoff distance from 1.4 to 3.0 nm with a performance loss of only about a factor 2. This result is quite encouraging, considering the benefits of doubling the cutoff radius in the context of (bio-)molecular simulations." @default.
- W2107965661 created "2016-06-24" @default.
- W2107965661 creator A5005181934 @default.
- W2107965661 creator A5019970977 @default.
- W2107965661 date "2006-05-31" @default.
- W2107965661 modified "2023-10-13" @default.
- W2107965661 title "A multiple time step algorithm compatible with a large number of distance classes and an arbitrary distance dependence of the time step size for the fast evaluation of nonbonded interactions in molecular simulations" @default.
- W2107965661 cites W1491824558 @default.
- W2107965661 cites W1963495301 @default.
- W2107965661 cites W1963550550 @default.
- W2107965661 cites W1964905559 @default.
- W2107965661 cites W1965159558 @default.
- W2107965661 cites W1965495673 @default.
- W2107965661 cites W1968807578 @default.
- W2107965661 cites W1968916468 @default.
- W2107965661 cites W1970128740 @default.
- W2107965661 cites W1972662369 @default.
- W2107965661 cites W1973377787 @default.
- W2107965661 cites W1973701899 @default.
- W2107965661 cites W1974393971 @default.
- W2107965661 cites W1976206179 @default.
- W2107965661 cites W1980838051 @default.
- W2107965661 cites W1982159068 @default.
- W2107965661 cites W1983446277 @default.
- W2107965661 cites W1985113548 @default.
- W2107965661 cites W1987095372 @default.
- W2107965661 cites W1989518597 @default.
- W2107965661 cites W1991939674 @default.
- W2107965661 cites W1992882086 @default.
- W2107965661 cites W1994838451 @default.
- W2107965661 cites W1997716297 @default.
- W2107965661 cites W2001676859 @default.
- W2107965661 cites W2003556200 @default.
- W2107965661 cites W2005386550 @default.
- W2107965661 cites W2005442221 @default.
- W2107965661 cites W2010383546 @default.
- W2107965661 cites W2011842427 @default.
- W2107965661 cites W2012965689 @default.
- W2107965661 cites W2014034108 @default.
- W2107965661 cites W2017164460 @default.
- W2107965661 cites W2017835622 @default.
- W2107965661 cites W2018415001 @default.
- W2107965661 cites W2019536189 @default.
- W2107965661 cites W2020036580 @default.
- W2107965661 cites W2020733863 @default.
- W2107965661 cites W2023305549 @default.
- W2107965661 cites W2026498854 @default.
- W2107965661 cites W2027154929 @default.
- W2107965661 cites W2027369153 @default.
- W2107965661 cites W2027988108 @default.
- W2107965661 cites W2033892098 @default.
- W2107965661 cites W2033906450 @default.
- W2107965661 cites W2034420901 @default.
- W2107965661 cites W2035266068 @default.
- W2107965661 cites W2035621643 @default.
- W2107965661 cites W2035687084 @default.
- W2107965661 cites W2038937907 @default.
- W2107965661 cites W2039222193 @default.
- W2107965661 cites W2043666236 @default.
- W2107965661 cites W2043792357 @default.
- W2107965661 cites W2045701663 @default.
- W2107965661 cites W2046933294 @default.
- W2107965661 cites W2050266522 @default.
- W2107965661 cites W2051352867 @default.
- W2107965661 cites W2057494243 @default.
- W2107965661 cites W2058715087 @default.
- W2107965661 cites W2061642871 @default.
- W2107965661 cites W2064666320 @default.
- W2107965661 cites W2064867799 @default.
- W2107965661 cites W2065815743 @default.
- W2107965661 cites W2067174909 @default.
- W2107965661 cites W2067964076 @default.
- W2107965661 cites W2068306188 @default.
- W2107965661 cites W2071631340 @default.
- W2107965661 cites W2073279720 @default.
- W2107965661 cites W2074023170 @default.
- W2107965661 cites W2075736544 @default.
- W2107965661 cites W2075760680 @default.
- W2107965661 cites W2076771790 @default.
- W2107965661 cites W2077852080 @default.
- W2107965661 cites W2083206954 @default.
- W2107965661 cites W2085246296 @default.
- W2107965661 cites W2086741044 @default.
- W2107965661 cites W2087277033 @default.
- W2107965661 cites W2088294132 @default.
- W2107965661 cites W2089733287 @default.
- W2107965661 cites W2090355049 @default.
- W2107965661 cites W2094926537 @default.
- W2107965661 cites W2095025461 @default.
- W2107965661 cites W2103734924 @default.
- W2107965661 cites W2104766043 @default.
- W2107965661 cites W2106140689 @default.
- W2107965661 cites W2111137723 @default.
- W2107965661 cites W2111476716 @default.
- W2107965661 cites W2111906305 @default.
- W2107965661 cites W2116877934 @default.
- W2107965661 cites W2121432651 @default.
- W2107965661 cites W2123768693 @default.