[gmx-users] Temperature interval in REMD simulations

[asaffarhi at post.tau.ac.il]

Dear Ishrat,

Roughly speaking, the temperatures should be chosen so the acceptance  
rates between replicas in adjacent temperatures are kept relatively  
constant. The high temperature should be such that k_B*T_high should  
be similar to the energy barriers relative to the "equilibrium state".  
 From T_high and up your results should not change.

You can take a look at the last paragraph in the appendix of
http://www.sciencedirect.com/science/article/pii/S0378437113006468

In addition there is also Hamiltonian REMD (H-REMD) in which the  
temperature is kept constant and lambda is used instead (not having to  
worry about the speed of the atoms at high temperatures).

See for example
https://arxiv.org/pdf/1310.2112v17.pdf, Sec. VI

There are references in both links.

Best,
Asaf

Quoting ISHRAT JAHAN <jishrat17 at gmail.com>:

> Dear all
>
> I am trying to perform REMD simulation of small peptide. I am doing REMD
> first time. I am not sure how to decide the temperature interval in a given
> range. I have used temperature generator for REMD-simulations for 290 K to
>  500 K with exchange probability of 0.25. It gives 18 replicas. However I
> am repeating the work done by Zachary et al. I am giving the link here.
> http://www.ncbi.nlm.nih.gov/pubmed/25691742
>
>
> There are 62 replicas generated with temperature range of 290 to 500 K.
>
> Can anyone tell me how to generate 62 replica with temperature range of 290
> to 500 K and also tell how to decide the temperature interval for doing
> REMD.
> How temperature is related to the number of replicas.
>
>
>
> Thanks in Advance
> --
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