Re: [gmx-users] simulation of molecules in solid state

Thanks Justin. On 18 April 2017 at 17:49, Justin Lemkul 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

Re: [gmx-users] simulation of molecules in solid state

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

[gmx-users] simulation of molecules in solid state

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 --