From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Thu Mar 04 2010 - 11:20:31 CST
On Thu, 2010-03-04 at 08:40 -0800, Rabab Toubar wrote:
you could try using the namdenergy plugin as was already
mentioned to you.
a.
> So if I lost the log file, and I need to get the Energies, how should
> I regenerate this data if not from the dcd?
>
>
>
> Thanks
>
> Rabab Toubar
>
>
> --- On Tue, 3/2/10, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:
>
> From: Axel Kohlmeyer <akohlmey_at_gmail.com>
> Subject: Re: namd-l: creating an output file from a dcd file
> To: "Rabab Toubar" <rtoubar_at_yahoo.com>
> Cc: "namd-l" <namd-l_at_ks.uiuc.edu>
> Date: Tuesday, March 2, 2010, 12:27 PM
>
> what kind of output? a regular NAMD output? that would not be
> possible. the .dcd file effectively only contains coordinates.
>
> axel.
>
> On Tue, Mar 2, 2010 at 11:34 AM, Rabab Toubar
> <rtoubar_at_yahoo.com> wrote:
> >
> > Hi,
> >
> > This is probably an easy question, but I couldn't find an
> answer to it yet. I want to create an output file from the dcd
> file...any suggestions?
> > Thanks
> >
> > Rabab Toubar
> >
>
>
>
> --
> Dr. Axel Kohlmeyer akohlmey_at_gmail.com
> http://sites.google.com/site/akohlmey/
>
> Institute for Computational Molecular Science
> Temple University, Philadelphia PA, USA.
>
>
>
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://sites.google.com/site/akohlmey/ Institute for Computational Molecular Science Temple University, Philadelphia PA, USA.
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