[gmx-users] simulation of molecules in solid state
mukherjee.saumyak50 at gmail.com
Tue Apr 18 14:28:05 CEST 2017
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 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
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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
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