[gmx-users] Difference between pbc=full and pbc=xyz

WU Yanbin wuyb02 at gmail.com
Mon Aug 13 02:50:29 CEST 2007

Hi, Everyone,
  I'm simulating a infinite polymer and so I set "pbc=full". After I shift
some atoms by box size, the energy minimization just broke down. The error
message is just like the following:
  Fatal error: ci = -2147483648 should be in 0 .. 1457.
  Everything is OK before the shift.
  Then where might be the problem?
  And still I donot know the details of "pbc=full". What's the difference
between "pbc=full" and "pbc=xyz"? As I guess the problem might be from here.
  Thanks in advance.
                                    Yours Sincerely,
                                                 WU Yanbin
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