Hi,
First calculate your saving frequency of the trajectory file (which is ntwx*dt).
Take an example:
Let's say, I have a trajectory consiting of 1000 time slices and my saving frequency is 100*0.002 = 0.2 ps. Then the first frame contains the information of 0.2 ps, the second frame has the information of 0.4 ps (200*0.002 ps) and so on.
Just look for your saving frequency to extract the exact frame from your trajectory file.
Best,
Satyajit
________________________________
From: James Kress via AMBER <amber.ambermd.org>
Sent: 11 September 2023 07:09
To: 'AMBER Mailing List' <amber.ambermd.org>
Subject: [AMBER] extracting a frame from trajectory at a specific time
Amber users,
I have a trajectory file in netcdf format. I know the time in the
simulation (e.g. 561140 ps) at which I want to extract a frame.
I have tried to do this with all the cpptraj commands I could get from the
documentation but an unable to get the correct frame.
Is there a way to do this? Is there an example in the documentation that
shows how to do this?
Thanks for any help anyone can provide.
Jim Kress
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Received on Sun Sep 10 2023 - 21:30:02 PDT
