[gmx-users] simulation of molecules in solid state

[Saumyak Mukherjee]

Thanks Justin.




On 18 April 2017 at 17:49, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 4/17/17 3:32 PM, Saumyak Mukherjee wrote:
>
>> Dear Users,
>>
>> I have a .cif (Crystallography Information File) of a crystal of charged
>> molecules along with counter ions. I want to simulate it to study its
>> stability at room temperature. Is this possible in GROMACS. If so, how is
>> it done?
>>
>>
> Like anything else - build a topology for the components, specify how many
> of each are in the system in the .top, and away you go.  You may have to
> use external tools/programs to build the topology/parametrize the species
> of interest.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
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-- 
================================
*Saumyak Mukherjee*

Junior Research Fellow
Prof. Biman Bagchi's Group
Solid State and Structural Chemistry Unit
Indian Institute of Science
Bangalore - 560012

Mob : 8017292426
Alternative e-mail : saumyakmukherjee at gmail.com
                                smukherjee at sscu.iisc.ernet.in
================================