[gmx-users] Continuation mdp flag
bauer at cbs.tu-darmstadt.de
Fri May 5 17:05:19 CEST 2017
On 05.05.2017 16:05, Mark Abraham wrote:
> 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>
>> 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,
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