[gmx-users] Temperature interval in REMD simulations
jishrat17 at gmail.com
Fri Aug 19 09:18:32 CEST 2016
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.
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
More information about the gromacs.org_gmx-users