[gmx-users] NAMD simulation in Gromacs
André Farias de Moura
moura at ufscar.br
Thu Sep 30 16:13:37 CEST 2010
I have never tried it myself, but Wordom should be able to convert between
dcd and xtc file formats, take a look at
I hope it helps.
On Thu, Sep 30, 2010 at 8:55 AM, Mark Abraham <mark.abraham at anu.edu.au>wrote:
> ----- Original Message -----
> From: oguz gurbulak <gurbulakoguz at yahoo.com>
> Date: Thursday, September 30, 2010 21:38
> Subject: [gmx-users] NAMD simulation in Gromacs
> To: gmx-users at gromacs.org
> > Dear All,
> > I performed a 50 ns md simulation using NAMD and want to continue this
> simulation for 10 ns in Gromacs. Is it possible to continue a NAMD
> simulation in Gromacs ? If so, could you please give me the information
> about this process ?
> Not really. You would need to generate a .top in the normal way, and this
> process cannot use any topology information that NAMD was using. You could
> start the GROMACS simulation from the endpoint of the NAMD simulation, but
> it would not be continuous in any sense.
> Secondly can I convert NAMD output files into gromacs output files and use
> gromacs analysis tools ? Could you please also give me the information about
> this issue ?
> If you have VMD installed then GROMACS is supposed to be able to link to
> its libraries to enable GROMACS tools to read any file format that VMD can
> read, which will include all NAMD formats. I'm unaware that anybody has
> written any documentation about this, however. That's probably the path of
> least resistance.
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