[gmx-users] cutting out a portion of a crystal using triclinic box
Mark.Abraham at anu.edu.au
Thu May 3 00:29:31 CEST 2007
Andrea Robben Browning wrote:
> I am trying to cut out a portion of a large equilbrated crystal to make
> a smaller crystal. I have been using the genbox command but since it
> tries to fill up a brick of space and my crystal is triclinic I end up
> will dangling molecules. Is there any command that can cut a larger
> configuration using a triclinic shape? I also looked at using the
> editconf command but it didn't actually cut out molecules.
gromacs is designed primarily for non-crystalline simulations, so I
can't think of a reason why any of its utilities would do this. I think
you'll have to write your own script.
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