[gmx-users] Heating schemes
Mark.Abraham at anu.edu.au
Wed Mar 29 04:49:33 CEST 2006
MD protocols in papers show a wide variety of heating schemes, including
heating from zero K in stepwise fashion with a certain amount of MD time
at various temperatures, and just jumping straight in the deep end at
the simulation temperature and running for a while to hopefully enter
the equilibrated region of phase space.
While I can see the intellectual attraction of a gradual heating scheme,
the chaotic nature of the integrators makes me suspect that it doesn't
make much of an impact. Is anybody aware of meaningful differences
induced by these schemes? Are there any published studies comparing them?
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