Dear Robin,
I also just found that in the manual (no examples of the curly braces, through). Thanks very much!!!
Sincerely yours
Xing
On 09/11/2017 07:35 PM, Robin Betz wrote:
> Hi Xing,
>
> Instead of specifying a single number for the water box buffer, you can
> instead pass a list (in curly braces) of the buffers in the x, y, and z
> directions.
>
> For example
> solvatebox UNIT TIP3PBOX {10.0 10.0 5.0}
> Will create a box that extends twice as far from the unit in the x
> direction as in the y and z.
>
> Generally:
> solvatebox UNIT TIP3PBOX {x y z} [closeness]
>
> Hope this helps,
> Robin
>
>
>
> On Mon, Sep 11, 2017 at 4:27 PM, Xing <stecue.gmail.com> wrote:
>
>> Dear all,
>>
>> I'm doing some steered MD calculations and the waterbox become elongated
>> in the x and y direction, and the solute will "touch" each other
>> eventually. I'm thinking to increase the initial length and
>> width of the box (but not the height) to avoid the situation. Can we do
>> this in xleap? The "solvatebox" command I used only supports a "closeness"
>> parameter and it will increase the size of the box in
>> all 3 dimensions.
>>
>> --
>> Sincerely yours
>> Xing
>>
>>
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>>
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Received on Mon Sep 11 2017 - 17:00:03 PDT
