Re: Velocities of different Atoms

From: Leandro Martínez (
Date: Tue Feb 13 2007 - 10:49:51 CST

If you save your coordinate at every step you could compute the
velocities from the difference in position between two frames. However,
since in general one saves with greater intervals, the velocities
wouldn't be the actual velocities of the atoms, and the velocities
computed from the differences in positions in the dcd file would
reflect diffusion instead.

If you want the velocities of each atom from the simulation, you should
save them to another file with

velDCDfile file.vel
velDCDfreq (some frequency).


On 2/13/07, Rahul Bhowmik <> wrote:
> Hi All,
> Is it possible to obtain the information about the velocities of
> different atoms from dcd file ?
> I would appreciate any explanation regarding this.
> Thanks
> Best Regards
> Rahul Bhowmik
> Grad Research Assistant,
> Department of Civil Engineering,
> North Dakota State University,
> Fargo, ND-58105.
> Phone :- 701-231-6275 (O)
> 701-231-4208 (R

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