From: Kushal Roy (kushalrajroyfc_at_gmail.com)
Date: Sun Jul 12 2020 - 06:43:28 CDT
Hello Everyone!
I was running nvt simulation for 10000000 steps, timesteps 2. i.e. 20ns
During the simulation first dcd file got interupted so I have to restart
again.My first Generated DCD file was 2726000 steps.
After restarting again with firsttimesteps 2726000
It seems like it started after 2726000 steps & finished at 12726000 step.
So basically it doesn’t considered restart file.
Now issues I'm facing is after using catdcd it shows abnormal termination.
I need your help. How to fix this problem? Or do i have run it again.
On Sun, 12 Jul, 2020, 2:28 pm Raman Preet Singh, <
ramanpreetsingh_at_hotmail.com> wrote:
> Dear All,
>
>
>
> I am a new NAMD user and have a very trivial question.
>
>
>
> I ran a simulation which got aborted at step 12975000 (the last step in
> .xst file) due to power outage. Looking through the NAMD mailing list and
> NAMD tutorial, I believe that I need to restart my simulation with
> firsttimestep set to 12975000. Then I need to concatenate the two dcd
> files. Is this the correct way?
>
>
>
> Thanks,
>
> Raman
>
>
>
>
>
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