[gmx-users] can extract edr and cpt of one frame?

[Mark Abraham]

On Fri, Jun 21, 2013 at 8:19 AM, maggin <maggin.chen at gmail.com> wrote:
> Hi,
>
> I want extract one frame from NPT to run MD
>
> because for md need npt.gro  and npt.cpt
>
> So, if can we extract cpt of one frame?

No. A checkpoint file has only one frame, as you can see with gmxcheck
or gmxdump.

> and because I want to check if this frame at equilibration state, use
> g_energy -f npt.edr
>
> So, if can we extract edr of one frame?

You can extract an frame using eneconv and trjconv (see their -h) and
give those to grompp.

Mark

> Thank you very much!
>
> maggin
>
>
>
>
> --
> View this message in context: http://gromacs.5086.x6.nabble.com/can-extract-edr-and-cpt-of-one-frame-tp5009322.html
> Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists