Royal Institute of Technology (KTH)
Department of Theoretical Physics
Swedish e-Science Research Center (SeRC)
Science for Life Laboratory
Box 1031, 17121 Solna, Sweden
phone: +46 8 52481544
Masters in Applied Mathematics at the University of Groningen (the Netherlands)
Majors: fluid dynamics, numerical mathematics
Graduation project: "A mathematical model of the inner ear of a bat"
Ph.D. at the University of Groningen,
Supervisor: Prof. Dr. H. J. C. Berendsen
Stochastic Concepts in Molecular Simulation
Post-doc at the University of Groningen at the NMR group
Contract at the Computing Center of the University of Groningen
for developing a multi-threaded and multiprocessing VRML viewer
for displaying 3D scientific data and art on multiple screens e.g. a CAVE.
Post-doc at the University of Groningen
at the Micromechanics of Materials group
Post-doc at the Theory group of the MPIP in Mainz
Senior researcher at the Center for Biomembrane Research in Stockholm
Free energy methods
- Developing efficient methods to sample large conformational changes of molecules, possibly involving high free-energy barriers.
- Optimizing the unphysical pathway between two states.
Molecular processes in wetting:
- Dynamic processes involving liquids at interfaces where the molecular
nature of liquid plays an important role. For instance the initial phase
of spreading of a water droplet on a surface or
evaporation of droplets on hot surfaces.
Developing algorithms for efficient molecular simulation:
- Hybrid parallelization, e.g. MPI+OpenMP.
- Hybrid acceleration, e.g. CPU+GPU.
- Automated load balancing between tasks and resources.
- Optimizing domain decomposition with full 3D dynamic load balancing.
- Parallelization of full-range electrostatics methods.
Physical chemistry of hydration:
- Solvation/hydration thermodynamics of small molecules and polymers.
- Quality of water models, ranging from simple 3-point models to ab-initio based polarizable, fully flexible models.
- Szilárd Páll: PhD-student working on algorithms for free energy calculations, GPU computing and task parallelization.
- Viveca Lindahl: PhD-student working on sampling of functional motions in proteins.
- Petter Johansson: PhD-student working on molecular processes in wetting.
European Research Council starting grant. With this grant part of my group
is working on new algorithms for massively parallel molecular simulation
on upcoming multi-million core supercomputers.
I am one of the three main developers of the
GROMACS molecular simulation package.
GROMACS is probably the fastest and one of the most versatile MD packages
in the world.