[gmx-users] simulation of molecules in solid state

Saumyak Mukherjee mukherjee.saumyak50 at gmail.com
Mon Apr 17 21:33:25 CEST 2017

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?

Thanks & regards,

*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

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