[gmx-users] The equilibrium before REMD simulations

Mark Abraham Mark.Abraham at anu.edu.au
Mon Nov 14 16:53:36 CET 2011

On 15/11/2011 2:50 AM, ÏéÇ« ¿× wrote:
> Dear Justin,
>    Thanks for your prompt reply!
>    As you say, we should equilibrium each replica at its initial target temperature. So i guess we may do the followings: First, after the minimization and heating, we use NPT to equilibrium the density of the system. And then with the same initial system,equilibrium every replica at their target temperature with NVT ensemble to avoid the instability during REMD and keep the volume constant among the replicas. Finally, do the REMD simulations. Is this workflow reasonable enough and do you have any better guide? Any suggestions will be greatly appreciated!

That is a standard REMD workflow. Do check out some literature for REMD 
simulations similar to your system.


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