[gmx-users] conversion of X,Y,Z + velocities to *.trr

[Rasoul Nasiri]

Many thanks Tsjerk,

Let me ask another question. As you know in most cases of analysis, one
needs to have tpr file along with the trajectory.
How can I construct it? The potential that I'm using in my MD simulations
is ReaxFF (a reactive FF).

Best,
Rasoul


On Sun, Dec 22, 2013 at 9:21 AM, Tsjerk Wassenaar <tsjerkw at gmail.com> wrote:

> Hi Raoul,
>
> You can also convert it to .gro or .pdb and do the analysis on that.
> Scriptwise that's trivial.
>
> Cheers,
>
> Tsjerk
>
>
> On Sat, Dec 21, 2013 at 10:12 PM, Rasoul Nasiri <nasiri1355 at gmail.com
> >wrote:
>
> > Dear all,
> >
> > Is there any available script/Tcl in order to convert a x,y,z trajectory
> > (x,y,z-coordinates+velocities) to *.trr one?
> >
> > I have optained the following trajectory and I need to have *.trr for
> > analysing of my MD;
> >
> >
> > C   45.96903  21.49863  24.62913        0.00000        0.00000
> > 0.00000
> > H   47.06603  21.49863  24.62913        0.00000        0.00000
> > 0.00000
> > H   45.80503  22.58663  24.62913        0.00000        0.00000
> > 0.00000
> > H   45.56903  21.09663  25.55113        0.00000        0.00000
> > 0.00000
> > C   45.38203  20.69563  23.47013        0.00000        0.00000
> > 0.00000
> > H   45.90103  19.74763  23.37813        0.00000        0.00000
> > 0.00000
> > H   45.64903  21.18663  22.53113        0.00000        0.00000
> > 0.00000
> > C   43.87003  20.45463  23.58413        0.00000        0.00000
> > 0.00000
> > .
> > .
> > .
> > .
> >
> > Any help is highly appreciated.
> >
> > Best,
> > Rasoul
> > --
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>
> --
> Tsjerk A. Wassenaar, Ph.D.
> --
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