[gmx-users] Heating schemes

Mark Abraham Mark.Abraham at anu.edu.au
Wed Mar 29 04:49:33 CEST 2006

Hi all,

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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