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:
***** System must be very inhomogeneous.
***** Readjusting recip sizes.
In this slab, Atoms found: 1112 Allocated: 995
Best Regards!
Denis
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Received on Thu Aug 09 2012 - 21:30:02 PDT
