RE: [gmx-users] REMD question

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

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

[gmx-users] REMD question

Dear Gromacs Users, We are implementing REMD method in Gromacs in protein folding, in your web page you give some steps that don´t mention any step about NPT stabilization. This step is necessary to run REMD simulations? Thank you in advance, Nathalia -- gmx-users mailing list

Re: [gmx-users] REMD question

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

[gmx-users] REMD question

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? Joohyun ___ gmx