On Mon, Oct 30, 2006, HL Eastwood wrote:
>
> Is it possible to set up a periodic boundary simulation without putting
> waters into it? I wish to examine how a helix aligns with it's own
> dipole and I'd preferrably like a water-free box of 8 x 8 x 20
> Angstroms to test it with.
There are two similar but different ways to do this in LEaP:
1. use the setBox command, as already discussed in other e-mails.
2. use the "set" command itself:
set x box { 8.0 8.0 20.0 }
(where "x" is the name of your gas-phase unit.) This second option looks more
like what you want.
...good luck...dac
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Received on Wed Nov 01 2006 - 06:07:16 PST
