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Subsections

New features in version 2.4b2

Improved Parallel Scaling with Particle Mesh Ewald

Full electrostatics calculations now transmit less data and take better advantage of large clusters of multiprocessors to allow efficient use of several hundred processors for large systems.

Locally Enhanced Sampling

Multiple images of a subset of the system with a reduced nonbonded potential can be used to increase sampling and transition rates.

Alchemical Free Energy Perturbation

A dual topology method allows NAMD to calculate free energy changes resulting from chemical mutations, the removal of ligands, etc.

GROMACS Input File Compatibility

NAMD can load GROMACS ASCII topology (.top) and coordinate (.gro) files, allowing most GROMACS simulations to be run in NAMD. There are, however, several performance-enabling features of the GROMACS force field which NAMD does not (yet) take advantage of.



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