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.
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/
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-scripted forces may be efficiently applied individually to large numbers of atoms to implement boundaries and similar forces.
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.
Geometric combining of Lennard-Jones (radius) parameters
(
), as required by the OPLS force
field, is available with the option vdwGeometricSigma.