if you simulate adsorption of your molecule at 2 bar and then seal the
tube, then pressure inside tube will be 2 bar. in turn, you can
control pressure outside using the barostat.
though a difference between 1 bar and 2 bar in case of very spatially
small MD systems and therefore huge pressure flu
I would like to aplied a force like in this paper, but with gromacs
Pressure-Induced Water Transport in Membrane Channels Studied by
Molecular Dynamics
Fangqiang Zhu, Emad Tajkhorshid, and Klaus Schulten
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I have this idea to try to "emulate" a chemical gradient,
this is because i would like to see the diffusion of a molecule that it is
caged in the SWCNT, an see if i can reproduce "a chemical gradient" in
order to see a diffusion
of the molecule,
This idea is to try to model a chemical gradient co
why do you need this weird setup?
Dr. Vitaly V. Chaban
On Wed, May 28, 2014 at 1:25 AM, Justin Lemkul wrote:
>
>
> On 5/27/14, 6:52 PM, ANDRES ADOLFO ORTEGA GUERRERO wrote:
>>
>> Hi Dear Gromacs Users
>>
>> I was wondering if i want to simulate a SWCNT with water inside, it
>> possible , to ru
On 5/27/14, 6:52 PM, ANDRES ADOLFO ORTEGA GUERRERO wrote:
Hi Dear Gromacs Users
I was wondering if i want to simulate a SWCNT with water inside, it
possible , to run an MD with the inside water with a diffent pressure (2
Bar) , and the outside water and CNT a 1 bar?,
It is ok to use an index f
Hi Dear Gromacs Users
I was wondering if i want to simulate a SWCNT with water inside, it
possible , to run an MD with the inside water with a diffent pressure (2
Bar) , and the outside water and CNT a 1 bar?,
It is ok to use an index file, and use different pressure values with the
barostat i thi
