p.m.
Para: Discussion list for GROMACS users
Asunto: Re: [gmx-users] REMD question
Gromacs already supports replica exchange -- what particularly are you
implementing?
Equilibration of pressure is always a good idea -- even if you are running
NVT simulations, you want to get them to be at the
Gromacs already supports replica exchange -- what particularly are you
implementing?
Equilibration of pressure is always a good idea -- even if you are
running NVT simulations, you want to get them to be at the equilibrium
volume for your system and temperature choice, which will require
equilibra
Joohyun Kim wrote:
Dear All,
How trajectories are generated with REMD option? I have 16 replicas and
am having 16 trajectories. In each trajectory, temperature is same?
Then, how can I look at the temperature variation according to exchanges?
you will have to write a script to do that bas
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