Hi,
On Fri, Nov 16, 2018 at 12:47 PM Rajarshi Roy <phd1701171011.iiti.ac.in> wrote:
> In the output, it shows that only 4400 frames were processed. That's why I
> am asking. My every mdcrd file contains 4400 frames. My question is that If
> is it processing all the replica then why it reads only 4400 frames?
> Maybe I am missing something; please help me out.
> Thank you again for your concern.
During temperature replica exchange you have N replicas, each at a
different temperature. Assuming no duplicate temperatures (which isn't
allowed by Amber anyway), that means that at any given timestep there
is only one replica at 300 K. So even though you have 72 replicas *
4400 frames, there are only 4400 frames at 300 K. Hope that helps,
-Dan
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Received on Mon Nov 19 2018 - 07:00:03 PST
