VRANA: A Parallel Computer
Performance of Parallel Computers
National Institutes of Health
Computational Chemistry List Home Page
- Development of methods for macromolecular simulations using mixed
quantum mechanical and classical mechanics potential. The methods
using GAMESS for the QM part are implemented in the standard
CHARMM source tree from version c25 on.
- Parallelization of CHARMM code.
- Building computer clusters.
- Usage of the above technology in simulating macromolecules of
biological interest, in the material science and in the studies of
the reaction mechanisms in atmospheric chemistry.