On Mon, Jun 02, 2014, Ahmed Ayoub wrote:
>
> I was wondering how I can control the water box dimensions in tleap. For
> instance, I want the box to have the following parameters:
>
> a = 293.850
> b = 293.850
> c = 82.746
>
> alpha = 90.00
> beta = 90.00
> gamma = 90.00
>
> I also want to specify the minimum x, y, z values in the box. Is that
> possible?
LEaP is not a good program to do things like this. You might try a program
like packmol.
...good luck....dac
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Received on Tue Jun 03 2014 - 05:30:03 PDT
