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update documentation

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draneyj
2024-12-14 16:40:24 -05:00
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commit 6cb46bc7f0
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doc/src/fix_hmc.rst
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@ -67,6 +67,16 @@ resampled from a normal distribution:
The algorithm then continues, proposing a new configuration of particles The algorithm then continues, proposing a new configuration of particles
and velocities N integration steps later. and velocities N integration steps later.
Typically, HMC is run with a larger timestep than molecular dynamics.
The timestep provides control over the acceptance ratio. A larger
timestep will lead to larger and more extreme MC moves which are
less likely to be accepted.
This fix is not designed to be used with anything but an NVE simulation.
Only atom-specific data are restored on MC move rejection, so anything which
adds or remove atoms, changes the box size, or has some external state not
dependent on atomic data will have undefined behavior.
---------- ----------
The keyword/value options are used in the following ways. The keyword/value options are used in the following ways.