On 7/31/19 1:44 AM, Bratin Kumar Das wrote:
Hi,
I have some doubt regarding REMD simulation.
1. In the .mdp file of each replica is it necessary to keep the
gen-temp constant?
as example: 300 k is the lowest temp of REMD simulation. Is it necessary to
keep the gen-temp=300 in each replica.
No, because each subsystem needs to be equilibrated independently at the
desired temperature.
2. Is it necessary to provide -replex flag during the equilbration
phase of REMD simulation
No, because these simulations are independent of one another. Only
during the actual REMD do you need -replex.
-Justin
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