Molecular modelling Laboratory


Molecular modelling is establishing itself as an essential tool used to perform complex analysis and forecasting of phenomena involving different fields such as materials science, chemistry, energy catalysis, biology, nanomedicine, scientific computing, and engineering applications. The molecular modelling laboratory gathers expertise in these fields at Politecnico di Milano and creates an environment that is favourable to interdisciplinary partnerships. The laboratory role is to interact with researchers interested in finding partners with skills and tools suitable for developing molecular models, and companies which intend to use this tool to set parameters and the study of phenomena that are experimentally difficult to measure. The laboratory's hardware and software equipment is accessible by interested parties by contacting the laboratory manager.


University Server Farm Z3 Bovisa Campus.


  • 2 blade DELL PowerEdge with 16 blades each and a total of 316 cores
  • 1 DELL server, 16 cores, 64 GB RAM, used as cluster master
  • 2 nodes with NVIDIA TESLA K80 GPU
  • Infiniband connection between all nodes

Services provided

The main calculation codes available are:

  • CP2K
  • EStokTP
  • Gaussian 09
  • Gromacs
  • MESS
  • Molpro 2011
  • NAMD

Procedures and costs of using equipment

For information about how to obtain access to the equipment, please contact the chief laboratory technician.

Contact point
Carlo Cavallotti
Ph. +39.02.2399.3176

Management committee