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08/21/2006

12:37 PM GROMACS Bug #99: trjconv: broken molecules with -pbc whole; molecules out of box with -pbc com
(From update of attachment 60)
Unclear to me why this happens.
12:36 PM GROMACS Bug #99: trjconv: broken molecules with -pbc whole; molecules out of box with -pbc com
(From update of attachment 58)
Bug is probably that -pbc whole does the same as -pbc inbox.
12:35 PM GROMACS Bug #99: trjconv: broken molecules with -pbc whole; molecules out of box with -pbc com
(From update of attachment 59)
no bugs here
12:34 PM GROMACS Bug #99: trjconv: broken molecules with -pbc whole; molecules out of box with -pbc com
(From update of attachment 57)
no bugs here!
12:33 PM GROMACS Bug #99: trjconv: broken molecules with -pbc whole; molecules out of box with -pbc com
Created an attachment (id=61)
tpr file used
12:33 PM GROMACS Bug #99: trjconv: broken molecules with -pbc whole; molecules out of box with -pbc com
Created an attachment (id=60)
trjconv output with -pbc com
created with: gromacs-3.3/bin/trjconv -f confout.gro -o c...
12:30 PM GROMACS Bug #99: trjconv: broken molecules with -pbc whole; molecules out of box with -pbc com
Created an attachment (id=59)
trjconv output with -pbc inbox
created with
/gromacs-3.3/bin/trjconv -f confout.gro -...
12:29 PM GROMACS Bug #99: trjconv: broken molecules with -pbc whole; molecules out of box with -pbc com
Created an attachment (id=58)
trjconv output with -pbc whole
command used to create:
gromacs-3.3/bin/trjconv -f conf...
12:26 PM GROMACS Bug #99: trjconv: broken molecules with -pbc whole; molecules out of box with -pbc com
Created an attachment (id=57)
input file I used for trjconv, contains uncentered amino acid
12:24 PM GROMACS Bug #99 (Closed): trjconv: broken molecules with -pbc whole; molecules out of box with -pbc com
When trying to put an amino acid in the center of the box with trjconv,
problems occur for moving the water inside t...

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