[gmx-users] xtc to trr

[Nuno R. L. Ferreira]

----- Original Message ----- 
From: "Aswin Narain" <aswin_biogenie at yahoo.co.uk>
To: <gmx-users at gromacs.org>
Sent: Wednesday, August 25, 2004 5:21 PM
Subject: [gmx-users] xtc to trr


> Hii
>
> I have an XTC file from which i need to continue a
> simulation.. tpbconv doent accept xtc inputs.. so i
> used trjconv to convert xtc to trr and then fed this
> trr as input to tpbconv.. but it doesnt seem to be
> working.. the program counts the frames but the time
> doesnt move and i am forced to start all over again..
> how do i get over this problem??
>

xtc file does not contain velocities!!
So if you are interested in a continuation run from the last frame you have,
you have to assign new velocities, *but* the trajectory produced cannot be
considered a continuation run.
Next time, save also a trr file every tens of ps (depending on your machine
velocity).

Regards,
Nuno

> thanx
> aswin
>
> =====
>  Aswin Sai Narain. S
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> Centre for Biotechnology
> Anna University
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