If you are running long simulations, a good practice is to break them into
chunks, so that in case there is some issue in computing, you do not lose
all data at once. Now when you need to restart your simulations from a
particular state, you do need somewhere to start from, right? The rst file
serves as that. It contains information about the last save dstate of
thesystem. Your next simulation run will continue from that state so that
there is continuity.
On Fri, May 5, 2023 at 10:20 AM Priyasha Majee via AMBER <amber.ambermd.org>
wrote:
>
>
> Dear Sir/madam,
>
> i understand what is .rst7 file .Its a restart file. But WHY and WHEN do
> we need restart files in the first place?
>
> i am beginner in MD. so asking these questions to get better insight of
> what really happens?
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu May 04 2023 - 22:00:02 PDT
