Gromacs updated to v4.5.3, + GPU version (Biowulf)

The default version of Gromacs on the Biowulf cluster is 
now v4.5.3. Previous versions are still available for users 
who wish to complete projects with a single version. See 
http://biowulf.nih.gov/apps/gromacs.html for details. 

The oldest version 3.3.3 will soon be removed from the cluster. 
If you have a particular need for this version, let us know. 

Gromacs 4.5.3 has built-in GPU support, and is available for 
the GPU nodes. Our benchmarks indicate that the primary benefit 
is for implicit solvent simulations. Details at
http://biowulf.nih.gov/apps/gromacs-gpu.html

Susan Chacko
Helix/Biowulf Staff