[gmx-users] request

Amit Choubey kgp.amit at gmail.com
Sun Nov 21 08:54:55 CET 2010


Define an itp file which has the non-bonded info. Then define a mdp (md
parameter file) and also make a structure file (gro). Also you need a
topology file (top) which corresponds to the structure file.

You will have to do some background work. Manual should be your friend.


On Sat, Nov 20, 2010 at 11:32 PM, leila separdar
<separdar.leila at gmail.com>wrote:

> I am beginner with gromacs. I would like to simulate the behavior of glassy
> materials starting with simple Lennard Jones liquid.
> please advise me as to how to begin.
> a relevent flowchart or tutorial would be of immerse help
> thank you very much indeed.
> --
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