From: Xi Cheng (xichengeva_at_gmail.com)
Date: Fri Apr 27 2012 - 11:08:42 CDT
Hi Axel,
According to the description of "useFlexibleCell", if it is set to be "yes", then NAMD allows the three orthogonal dimensions of the periodic cell to fluctuate independently.
What will happen, if I set it to be "no"?
The three orthogonal dimensions of the periodic cell will not fluctuate?
Or they will fluctuate dependently?
It is important for my NPT simulation.
Thanks,
Xi
On Apr 27, 2012, at 10:54 AM, Axel Kohlmeyer wrote:
> On Thu, Apr 26, 2012 at 5:22 PM, Xi Cheng <xichengeva_at_gmail.com> wrote:
>> Hi,
>>
>> Is it possible to allow the three orthogonal dimensions of the periodic cell
>> to fluctuate
>> and keep the ratio of the unit cell in x-y/y-z/z-x plane constant at the
>> same time?
>>
>> Or is there any other way to run NPT simulation in cubic PBC box?
>
> it should get it, if you keep the default settings, i.e.
>
> useFlexibleCell no
> useConstantArea no
> useConstantRatio no
>
> at least that is what the documentation indicates.
>
> axel.
>
>
>>
>> Thanks,
>> Xi
>>
>>
>
>
>
> --
> Dr. Axel Kohlmeyer
> akohlmey_at_gmail.com http://goo.gl/1wk0
>
> College of Science and Technology
> Temple University, Philadelphia PA, USA.
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