[gmx-users] "check14" and "shuffle" options in grompp command

[Yang Ye]

On 9/11/2007 7:05 AM, WU Yanbin wrote:
> Hey, Everyone,
>   Question about options for grompp command:
>   (1) "check14": the description is "Remove 1-4 interactions without 
> Van der Waals". What's the meaning by "Van der Waals"? Does it mean if 
> there is no corresponding Van der Waals parameter defined in [ 
> pairtypes ], the item in [ pairs ] would be removed?
Yes. From your later sentence, I think that you got what VDW means.
>   (2) "shuffle": Is it compulsory for parallel running? I read from 
> the manual that it's a must.
No, although it helps it. It needs to be used together with sort.
>   Thanks in advance.
>                                    Yours Sincerely,
>                                                  WU Yanbin
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