[gmx-users] Continuation mdp flag

[Daniel Bauer]

Thank you!


On 05.05.2017 16:05, Mark Abraham wrote:
> Hi,
>
> It really doesn't do much.
> http://manual.gromacs.org/documentation/2016/user-guide/mdp-options.html#bonds
> covers
> 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.
>
> Mark
>
> On Fri, May 5, 2017 at 3:54 PM Daniel Bauer <bauer at cbs.tu-darmstadt.de>
> wrote:
>
>> 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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