[gmx-users] Diferent Pressure Solvent
Dr. Vitaly Chaban
vvchaban at gmail.com
Wed May 28 12:40:19 CEST 2014
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?
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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