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Subsections

New features in version 2.6b1

Ports to Itanium, Altix, and Opteron/Athlon64/EMT64

NAMD runs very fast on the Itanium processor under Linux, including the SGI Altix. Native binaries for 64-bit x86 processors such as AMD Opteron and Intel EMT64 are 25% faster than 32-bit binaries.

Improved Serial Performance on POWER and PowerPC

Tuning of the NAMD inner loop has provided a 30% performance boost with the IBM XL compiler. New Mac OS X binaries are up to 70% faster, but users must download the IBM XL runtime library from http://ftp.software.ibm.com/aix/products/ccpp/vacpp-rte-macos/

Adaptive Biasing Force Free Energy Calculations

A new method, implemented in Tcl, efficiently calculates the potential of mean force along a reaction coordinate by applying adaptive biasing forces to provide uniform sampling.

Tcl-Based Boundary Potentials

Tcl-scripted forces may be efficiently applied individually to large numbers of atoms to implement boundaries and similar forces.

Reduced Memory Usage for Unusual Simulations

Memory usage for simulations of large, highly bonded structures such as covalent crystals and for sparse simulations such as coarse-grained models has been greatly reduced without affecting the performance of typical biopolymer simulations.

Support for OPLS Force Field

Geometric combining of Lennard-Jones $\sigma$ (radius) parameters ( $\sigma_{ij} = \sqrt{\sigma_i \sigma_j}$), as required by the OPLS force field, is available with the option vdwGeometricSigma.


next up previous contents index
Next: NAMD and molecular dynamics Up: Introduction Previous: Introduction   Contents   Index
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