From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Sun Jul 12 2020 - 18:13:31 CDT
Nothing beats testing it for yourself. It usually only takes me a couple tries to get a REST2 setup with an exchange rate around 0.2-0.4.
> On Jul 12, 2020, at 2:31 PM, Alex Hummels <alexhummels_at_me.com> wrote:
> I am trying to submit a REST2 job and am trying to figure out how many replicas I need. The job is focusing on disordered proteins on top of a self-assemble monolayer (SAM) with an explicit solvent. I’ve read a few papers and they all seem to say that the number of replicas needed is O(sqrt(f_p)), where f_p is the degrees of freedom of the protein. However I don’t know how to calculate the degrees of freedom in the context of REST2. For context I have 2990 protein atoms in the system but there should be more to degrees of freedom than that correct?
> Thanks in advance for your help. Best,
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