[gmx-users] Diferent Pressure Solvent

[Dr. Vitaly Chaban]

why do you need this weird setup?


Dr. Vitaly V. Chaban


On Wed, May 28, 2014 at 1:25 AM, Justin Lemkul <jalemkul at vt.edu> 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 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 think this cant be done,
>> How could i done this?
>

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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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