AMBER Archive (2009)

Subject: Re: [AMBER] using ptraj

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Mon Feb 16 2009 - 14:41:54 CST

it can be done with ptraj and a bit of extra work, but the important
thing is that you need to have saved velocities separately in the MD,
they are none in the coordinate trajectory file. if you set ntwv to
the same as ntwx, it can be done.

On Mon, Feb 16, 2009 at 3:31 PM, Molecular Dynamics
<amberquestion_at_yahoo.com> wrote:
> Dear All,
>
> Is it possible to extract a snapshot ( coordinates, box size and alpha, beta gamma angles information ) with velocity information from any Amber trajectory files with ptraj and saving this like a restart file ?
>
> Regards,
>
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> hasEML = false;
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>
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