forked from lijiext/lammps
Added comment about momentum under NPT
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@ -440,6 +440,16 @@ limiting factor for numerical stability. Both factorizations are
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time-reversible and can be shown to preserve the phase space measure
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of the underlying non-Hamiltonian equations of motion.
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NOTE: This implementation has been shown to conserve linear momentum
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up to machine precision under NVT dynamics. Under NPT dynamics,
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for a system with zero initial total linear momentum, the total
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momentum fluctuates close to zero. It may occasionally undergo brief
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excursions to non-negligible values, before returning close to zero.
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Over long simulations, this has the effect of causing the center-of-mass
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to undergo a slow random walk. This can be mitigated by resetting
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the momentum at infrequent intervals using the
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"fix momentum"_fix_momentum.html command.
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:line
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The fix npt and fix nph commands can be used with rigid bodies or
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