as you said, if the trajectory file doesn't have velocities, you can't
extract them.
having said that, it is indeed possible for (netcdf) trajectories to
include velocities if you set the ntwv flag appropriately.
so the bottom line is that if you did not save velocities, you can't
extract them. in that case, the message you linked is a good option.
On Fri, Jan 22, 2021 at 9:19 AM 辛志宏 <xzhfood.njau.edu.cn> wrote:
>
>
> Dear Amber,
> I want to extract several frames from a trajectory file use as restart
> file (.rst ) for QM/MM umbrella sample refer to the following message,
> http://archive.ambermd.org/201711/0236.html
>
>
> parm EstYZ5-DMP-complex-wat.top
> trajin EstYZ5-DMP_equil-1.nc
> trajout EstYZ5-DMP-wat_equil-480.rst restart onlyframes 480 480 1
> trajout EstYZ5-DMP-wat_equil-480.rst restart onlyframes 481 481 1
> trajout EstYZ5-DMP-wat_equil-480.rst restart onlyframes 482 482 1
> ..........
>
>
> However, the result .rst file have no velocity, how to extract .rst
> restart file with a velocity from a trajectory file?
>
>
> Thank you in advance,
>
>
> Zhihong Xin,
>
>
> College of Food Science and Technology
>
>
> Nanjing Agricultural University
>
>
>
>
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>
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Received on Fri Jan 22 2021 - 10:00:02 PST
