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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