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

Mark Abraham mark.j.abraham at gmail.com
Fri Jun 21 11:51:28 CEST 2013

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.


> Thank you very much!
> maggin
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