On Fri, Apr 28, 2006, Jennie Thomas wrote:
>
> I'm using leap to build a system that has the following cell dimensions:
>
> a = 15.198A
> b = 15.198A
> c = 16.580A
>
> alpha = 90 deg
> beta = 90 deg
> gamma = 120 deg
>
> I can set the box dimensions using:
> set sys box {15.198 15.198 16.58}
>
> But, how do I specify the angles? Should I just fix them in the
> resulting coordinate file?
>
Fixing the coordinate file is probably the best way to go. But be very
careful that what you finally end up with is what you want...the coordinates
you input (or "build") must correctly be periodic with the above unit cell
parameters.
...good luck...dac
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Received on Wed May 03 2006 - 06:07:04 PDT
