On 10/16/18 12:59 AM, Genis Valentin wrote: > I am modeling a system with the ReplicaExchange0 macro and my simulation > constantly falls into a local energy minima after a few replica exchange > steps (<100).
How many replicas are you using, and how many independent trajectories? This sounds to me like you need more of each.
> I would like to know if the values > that I chose in the following parameters are in reasonable range. > > monte_carlo_temperature = 100 > replica_exchange_minimum_temperature = 100 > replica_exchange_maximum_temperature = 250
These values seem very large to me. Typical values are more in the 1-10 range. I imagine that such large temperatures would allow far too many score-increasing moves to occur, essentially ignoring the scoring function.
Ben