[gmx-users] mdp options for REMD
15901283893 at 163.com
Tue Mar 21 02:49:56 CET 2017
Do you mean that both "generate at 300K but themostat at 500K"(gen-temp=300K,ref-t=500K) and "generate at 500K and thermostat at 500K"(gen-temp=500K, ref-t=500K) are OK?
And the latter one is recommended?
At 2017-03-20 21:56:35, "Mark Abraham" <mark.j.abraham at gmail.com> wrote:
>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
>On Mon, Mar 20, 2017 at 2:01 PM YanhuaOuyang <15901283893 at 163.com> wrote:
>> 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,
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