Re: [IMP-users] Monte carlo temperature in ReplicaExchange0

[Ben Webb <>]

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
--
                      https://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
	- Sir Arthur Conan Doyle