feenstra at chem.vu.nl
Wed Feb 19 09:57:55 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.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
| | "Check Your Input" (D. Van Der Spoel) |
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