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

WU Yanbin wuyb02 at gmail.com
Tue Sep 11 01:05:06 CEST 2007


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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