17 lines
957 B
Plaintext
17 lines
957 B
Plaintext
The input script in.22DMH.relres provides an example of a molecular
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simulation using the Relative Resolution (RelRes) algorithm. In this
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example, 2,2-Dimethylhexane is the molecule in focus. This script
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uses the data file Data.22DMH.in.relres, which consists of 8000
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molecules. It also generates the RelRes potential for the selected atom types.
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The input script in.22DMH.respa demonstrates the use of the lj/relres pair
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style with r-RESPA applying multi-timestepping between the appropriate atom
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types (using a hybrid pair style configuration).
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The input script in.22DMH.real demonstrates the use of the lj/relres pair
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style with real units (the data file Data.22DMH.in.real). It performs
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a set of molecular simulations with different switching distances. Finally,
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it performs a molecular simulation with the lj/smooth pair style, allowing
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comparison of the thermal characteristics and the running time between the
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RelRes and the conventional approach.
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