[gmx-users] how can we obtain replicated trajectory?

[Albert]

On 03/22/2013 03:45 PM, Mark Abraham wrote:
> As you can see in your plot, no replicas from 400K got down to 300K in the
> 1.5ns you simulated. So you've so far derived no benefit from REMD (unless
> you want sampling at lots of temperatures). Perhaps a simulation a hundred
> times longer might get a few such events? You might as well have run a
> simulation at 400K to see what it did... What do you hope REMD will help
> you observe?
>
> Mark


HI Mark

  thanks a lot for such kind advices and comments.

  There is a ligand in my protein binding site and I hope REMD can 
enable me how the ligand escape binding pocket coupled with some big 
loop movement.

thank you very much.

best
Albert