Hi,
If I understand your question correctly, since HREMD trajectories are
written out for specific replicas you don't need to do anything; just
read the trajectories in like you would a "regular" MD trajectory,
i.e. don't use the 'remdtraj' option. If you want to process as an
ensemble, use the 'nosort' keyword.
-Dan
On Wed, Feb 3, 2021 at 9:34 AM Richard Kullmann
<Richard.Kullmann.mpikg.mpg.de> wrote:
>
> Hi all,
>
> I am currently running Hamiltonian Replica Exchange MD on Amber 20. As I
> am investigating a binding process to a protein, it would be nice to
> have a look at trajectories of individual replicas instead of
> Hamiltonians. It seems like cpptraj doesn't have a feature for this, so
> here's my question: what is the easiest way to do this?
>
> Thank you very much in advance,
>
> Richard
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Feb 03 2021 - 07:00:03 PST
