[gmx-developers] Why is not the thermostat used in the first step?

ramon at juguete.quim.ucm.es ramon at juguete.quim.ucm.es
Fri Jun 3 19:35:31 CEST 2005


I see that in the first step the thermostat is not used.

This is a problem when one wants to equilibrate a system where
molecules overlap. Using a Berendsen thermostat with a time constant
of timestep/10 would allow to remove overlaps for these systems.



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