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.
Mark
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