17 lines
895 B
Plaintext
17 lines
895 B
Plaintext
This directory contains an input script for performing
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simulations with the srp/react pair style. The pair style
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srp/react interfaces fix bond/break and fix bond/create commands
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with the segmental repulsive potential. This is useful in simulating
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reactions with soft potentials such as DPD where minimizing
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topological violations is important.
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The input script in.srp_react is an example of a simulation of
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a degrading nanogel particle. An initial equilibrated structure
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of a nanogel particle (prior to degradation) is read from the
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restart file. The degradation reaction is simulated via
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the fix bond/break command. The simulation will generate the
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file bonds_broken.txt containing the number of bonds
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broken and fraction of bonds intact over the simulation time.
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For more details see the LAMMPS online documentation and the
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paper: Palkar, V., & Kuksenok, O. (2022). JPC B, 126, 336.
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