[gmx-users] Quick question about pressure coupling

[HANNIBAL LECTER]

500ps simulations. Yes everything is immersed in a bath of water. Can you
please elaborate a little more as to why do you doubt semiisotropic
coupling may not be necessary?


On Wed, Sep 11, 2013 at 9:05 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 9/11/13 9:01 AM, HANNIBAL LECTER wrote:
>
>> I am trying to simulate a peptide inside a nanotube and using isotropic
>> pressure coupling for the system. The nanotube is immersed in a cuboidal
>> box of water and aligned along the z direction of the box.
>>
>> The XX, YY components of the stress tensor are about ~570 bars and the ZZ
>> component is about -1179 yielding a total pressure of about 2 bars whereas
>> my set pressure is ~1.01325 bars. Is this okay or should I be using
>> semiisotropic coupling?
>>
>>
> Over how long a time period are these values?  If everything is immersed
> in a bath of water, I doubt semiisotropic coupling is necessary.
>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
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