RE: [gmx-users] REMD question

2012-05-31 Thread Nathalia Garces
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

Re: [gmx-users] REMD question

2012-05-28 Thread Michael Shirts
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

Re: [gmx-users] REMD question

2006-07-21 Thread David van der Spoel
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