Hi,
On Thu, Jul 30, 2020 at 11:45 PM 辛志宏 <xzhfood.njau.edu.cn> wrote:
> In addtion,I got more than 500 rst file when I saved the rst file by the following script, how to only save the rst file of the last frame from the mdcrd file?
This is because without any other arguments, the 'trajin' command
reads the entire trajectory. If you just want the last frame use
"trajin <file> lastframe". See the manual for full details.
-Dan
>
> Create an input file, “ptraj.in”:
> —————————————————————————————————————
> trajin DLFae4-MFA_equil.mdcrd
> image center
> trajout DLFae4-MFA_equil_reimaged.mdcrd
> trajout DLFae4-MFA_equil_reimaged.rst (or 499.rst)
> __________________________________
> cpptraj DLFae4-MFA-complex-wat.prmtop ptraj.in
>
> Thank you for your help.
>
> Zhihong xin
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Received on Fri Jul 31 2020 - 06:00:04 PDT
