[AMBER] Generate deleted .rst file from coordinates?

From: Alysia Mandato <alysiamandato.gmail.com>
Date: Wed, 16 Sep 2020 09:54:41 -0400


My computer broke last week and I lost a lot of data including my .rst
files for my simulations. I saved the .prmtop and .mdcrd files to an
external drive, so I have all of those. I need to continue the simulation
for another 1 us, but I do not have the restart file that I would normally
use to do this. Is there any way to generate a .rst from coordinate file?

I tried using cpptraj:

parm file.prmtop

trajin file.mdcrd ß this file has 24217 frames

trajout file.rst restart 24217



This generated 24217 individual files in this format: “file.rst.1,

Can I compile these individual files somehow to make one restart file? Or
is there a different way to generate the restart file? I realize this may
not be possible, but thank you for taking the time to try to help!

Thank you,

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Received on Wed Sep 16 2020 - 07:00:02 PDT
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