[gmx-users] Continuation mdp flag

Mark Abraham mark.j.abraham at gmail.com
Fri May 5 16:05:20 CEST 2017


It really doesn't do much.
it. (Background: people expect that output is written with constraints
satisfied, we write the checkpoint at the same time for convenience and
efficiency, the initial simulation part probably only has constraints
approximately satisfied from the user input to grompp, and before GROMACS 4
a .tpr file was the only way to both start and continue a run.) Probably
the mdp option should be removed in favour of logic based around whether an
input checkpoint file (which can be constructed to be sane wrt the intended
simulation) was supplied to mdrun.


On Fri, May 5, 2017 at 3:54 PM Daniel Bauer <bauer at cbs.tu-darmstadt.de>

> Hello,
> This might be a trivial question for most of you but can someone give me
> more detail about what the 'continuation' flag in the .mdp settings
> does? The manual does not include a lot of information on that.
> Best regards,
> Daniel
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