[AMBER] How to recover box information from pdb with truncated octahedron solvent?

From: Liu Denis <cndenis.gmail.com>
Date: Fri, 10 Aug 2012 12:24:03 +0800

Dear Amber members,
      In tleap, the command "setbox SOMEUNIT vdw" can add box
information to a pdb file with solvent add by "solventbox" command.

Is there any command like "setoct" to add box information to a pdb
file which contains solvent generated by "solventoct"?

I tried "setbox" in octahedron solvented pdb, the box could be add,
but sander would complain in minimization and may break down by

***** System must be very inhomogeneous.
***** Readjusting recip sizes.
 In this slab, Atoms found: 1112 Allocated: 995

Best Regards!

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Received on Thu Aug 09 2012 - 21:30:02 PDT
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