energy minimization with i-pi

[arunim...@gmail.com]

Hello, 

I am a very new user of i-pi. I would like to perform the energy minimization of a molecule. Can someone please help me out on this? what kind of changes are need to be made in the input file? 

Thanks, 

Arunima 

[Michele Ceriotti]

You can start having a look at the example in `examples/lammps/h2o-geop`. 

You will have to change the initialization file in input.xml, and then make sure you use an appropriate input for the driver code (in.lmp and data.lmp in this case, this depends essentially on which program you use to compute energy and forces).

In general, the examples/ folder has plenty of applications that can help you set up your calculations.

M