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?
(2) "shuffle": Is it compulsory for parallel running? I read from the
manual that it's a must.
Thanks in advance.
Yours Sincerely,
WU Yanbin
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