Re: Questions about soluteScalingFactor in REST2

From: Geist, Norman (
Date: Fri Jul 03 2020 - 04:34:41 CDT

Hey Alex,

the scaling factor is what REST2 calls an "effective temperature" by
which typically the non-bonded interactions are scaled to "mimic" a
higher temperature and to enhance sampling by lowering energy
barriers. Also REST2 stands for
ReplicaExchange(with)SoluteTempering2(actually in version 2 the
Tempering becomes Scaling). Therefore the protocoll performs a replica
exchange sampling with replicas in a range of scaling factors.
However, it's imho not well understood how many replicas you would
need and which range of "effective temperatures" are reasonable. You
would probably tune it to a average swap rate of 20% too, as in

As REST2 defines the maximum scaling factor as something like
Tmin/Tmax of real temperatures, something like 300K/600K=0.5 is maybe
a good point to start. Therefore the scaling factors should always
range from 1 (no scaling) to values

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