Dear Experts,
Thank you sir for your suggestion. I have calculated the center of mass
(COM) of HIS-64 using vector command. can I try to calculate the velocity
of the COM using the dr/dt equation. Is it correct If I calculate the
velocity using differential equation (dr/dt) ?
On Mon, Jan 16, 2023 at 11:59 PM David A Case <david.case.rutgers.edu>
wrote:
> On Sun, Jan 15, 2023, Dulal Mondal via AMBER wrote:
> >
> >I have a trajectory file (nc file) which contains only position
> information
> >but no velocity information.
>
> >1) How can I calculate the center of mass (COM) of a particular residue
> >(HIS-64)?
>
> In cpptraj, two linked statements should do the trick:
>
> vector his64com center :64 # computes the center of mass of residue
> 64
> run
> writedata his64.crd vectraj his64com trajfmt crd noorigin
> #writes out the center of mass coordinates for residue 64 at each
> # frame of the trajectory to the file his64.crd
>
> >2) How can I calculate momentum?
>
> Without having velocities, you can't get at momenta.
>
> ...good luck...dac
>
>
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Received on Mon Jan 16 2023 - 21:00:03 PST
