[gmx-users] Temperature interval in REMD simulations

asaffarhi at post.tau.ac.il asaffarhi at post.tau.ac.il
Fri Aug 19 12:16:04 CEST 2016

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

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.


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
> How temperature is related to the number of replicas.
> Thanks in Advance
> --
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