[gmx-users] How to change moment of inertia of a molecule

[Mark Abraham]

On 29/10/2011 9:04 AM, Rini Gupta wrote:
> Dear Gromacs Users,
>
> I want to run a calculation using Gromacs for some mixed/water 
> solutions by changing moment of inertia of molecules.
> Can anyone please tell me is there any one of changing the actual 
> moment of inertia of a molecule e.g. water

You will need to change the mass of the atom(s) and that requires 
creating a new atom type with the mass you want, and a new molecule type 
for each such modified molecule that refers to the new atom type.

Mark