On 5/14/19 10:34 AM, CROUZY Serge 119222 wrote:
Hello Jon and Justin
I had a MD simulation "dyn" running for 46 ns (actually it's 30 umbrella
simulations using pull code)
I did try the -cpi option and my calculation seems to have restarted correctly
renaming the files dyn.part0003
But
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Message: 6
Date: Mon, 13 May 2019 15:22:41 +0200
From: "John Whittak
On 5/13/19 8:20 AM, CROUZY Serge 119222 wrote:
Dear Gromacs users
I ran long MD simulations ( 50ns) with nstxout=5000 resulting in very large
.trr files
Realizing that I did not need these files (xtc enough), I removed them hoping
to regenerate necessary restart files from a new
gmx grompp
Hi,
> But NO - I can't restart the simulation from 50 ns on without trr files
There should be a checkpoint file called (by default) state.cpt that was
generated when your 50 ns simulation finished. You can use this file to
continue your run from the final state of that simulation with:
gmx
