General information :

this equipment contributes to the rational design, supported by modeling, of radiopharmaceuticals labeled with innovative radionuclides.

The scientific software available on the cluster allows:

  • to predict the structure and properties of molecules (bond strength, oxidation potential, etc.) by quantum chemistry calculations
  • to model the ligand-biological receptor or protein-protein interactions with increasing degrees of sophistication (docking, molecular dynamics, QM/MM).

Principle of operation:

After establishing a secure connection to the service node, the user can run simulations in parallel mode (OpenMP or MPI) on up to 40 cores and a maximum elapsed time of 2000 hours. The simulations are scheduled by a management system, which is based on different submission queues. Execution starts according to the priorities of the selected queue and the previous use of cluster resources.


  • 9 cluster nodes Dell R620 dual-core E5-2670 with 128 Go of RAM and 4 hard drives (RAID 0) at 15000 rpm
  • 3 cluster nodes Dell R630 quad-core E5-2693 with 192 Go of RAM and 8 hard drives (RAID 0) at 15000 rpm
  • Intel Infiniband switch
  • molecular modeling softwares: Gaussian 16, TURBOMOLE 7.3, Molpro 2015.1, Schrödinger suite 2018, NWChem 6.6

Figure 1 : 2D structures and representation of electron localization function (ELF) for two 211At-labeled compounds that have been evaluated in vivo.

Identity card
Name PEKKA cluster
ID number (internal ref.)
Type og equipment
High performance computing cluster


Controlled zoneDelocalized access
Restrictions on useTraining is needed
Technical correspondentContact us

Additional information:

This equipment is only accessible:

  • to molecular modeling specialists,
  • after having completed training in the HPC cluster operating system.

Potential users are staff either from partners or from collaborative external academic teams.