Nguyen Hoang Phuong
phuong at theochem.uni-frankfurt.de
Wed Feb 19 10:19:29 CET 2003
> Nguyen Hoang Phuong wrote:
> > Dear All,
> > I used trjcov_d to fit the structures of the simulated trajectory to the
> > reference structure in the structure file. Then I use g_energy_d to
> > display the kinetic energy of both original trajectory and fitted one. It
> > is suprise because the results are difference. I thought that the fit
> > function only do fit for the coordinates, not for the velocity. Can anyone
> > give an explanation. Thanks in advance.
> It is even more surprising to me: trjconv reads & writes trajectories
> (in your case, probably .trr) while g_energy reads energy files (.edr).
> So there is no way trjconv can possible change your energies...
> But you are right that fitting in trjconv does not affect velocities.
I mean that I used rerun program to get the energy from the fitted
trajectory (rerun.edr) and compare with those from original one (run.edr).
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