Dear Ayesha,
of course you can simply combine several trajectories to a single long
one; this is done routinely, if you run your calculations on a large
machine, where you face a computational time limit; thus you run many
simulations in a row combining the trajectory files afterwards.
Ensure, however, that your trajectory files have not been corrupted by
the crash of the simulation.
(From your input, it is not clear to me, why you did not start your
input at frame 1 for the second and third nc file; this may be due to
the different writing frequencies of nc and rst files, I guess.)
Regards,
Anselm
On 01/20/2021 02:58 PM, Ayesha Fatima wrote:
> Dear all,
> Good evening
> Perhaps this question has been asked but I could not find what I was
> looking for, While running my production simulation, it crashed
> multiple times due to computer restarting for one reason or another. Now i
> want to combine them and i made the following input file
> ...........................................
> trajin 05-production1ns.nc 1 257900 1
> trajin 05-production1ns-1.nc 100 224900 1
> trajin 05-production1ns-2.nc 100 16800 1
> reference 04-eq-2.rst7
> autoimage
> center :1-60113 mass origin
> image origin center familiar
> trajout 05-production1ns-all.nc
>
> ............................................
> the command line I will run is ptraj -p complex_solv.prmtop <trajin.in>
> trajout.out
>
> Is this the correct way to run?
>
> Thank you
> Regards
> Ayesha
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Received on Wed Jan 20 2021 - 09:30:02 PST
