Re: [AMBER] Regarding output file processing of temperature replica exchange

From: Daniel Roe <>
Date: Fri, 16 Nov 2018 09:59:13 -0500


On Fri, Nov 16, 2018 at 3:14 AM Rajarshi Roy <> wrote:
> Yes, I know that. But when I am only trajin the first replica it is not
> taking the other replica. Here is my output,

Why do you think it's not taking the other replicas?

> [trajin remd_glycanC.mdcrd.001 remdtraj remdtrajtemp 300.00]
> Found 72 replicas.

This indicates it has found 72 total replicas. Is this the size of
your ensemble? Is there anything else that indicates to you the other
replicas are not being processed?

> 0: REMD trajectories (72 total), lowest replica 'remd_glycanC.mdcrd.001'
> (reading 4400 of 4400)
> Looking for frames at 300.00 K
> Coordinate processing will occur on 4400 frames.

>From what you've posted it seems like all 72 replicas were
successfully processed, and frames at 300 K were selected and output
to your specified output trajectory.


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Received on Fri Nov 16 2018 - 07:00:02 PST
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