[gmx-users] mdp options for REMD

Mark Abraham mark.j.abraham at gmail.com
Mon Mar 20 14:56:49 CET 2017


Will "generate at 300K but themostat at 500K" take more or less time to
equilibrate than "generate at 500K and thermostat at 500K"? Both have the
same desired end state when equilibration is over, so why not start closer
to it?


On Mon, Mar 20, 2017 at 2:01 PM YanhuaOuyang <15901283893 at 163.com> wrote:

> Hi,
>     I plan to run a REMD for a protein in explicit water. The temperature
> is 300k-500k and there are 40 replicas.
> I wander that are only the "ref-t" option in the equi_*.mdp files
> different when equilibration stage ? what about gen-temp option. should I
> make the gen-temp equal to ref-t (i.e. ref-t=gen-temp=500K)?
> Best regards,
> Ouyang
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