A new Q: major enhancements in version 5

The time has come once again to upgrade the Q-package. Some major improvements have been made, both to performace and fuctionality.

Some new features:

• support for parallel execution with MPI. A speedup of 7-8 on 10 nodes can be obtained on a fast network.
• periodic boundary condition
• constant pressure Monte Carlo algorithtm
• tool to calculate nonbonded interactions between any atoms of the users choice from a trajectory file.
• tool to calculate average coordinates from a trajectory file.

Migrating to the new version

We did our best to keep the new version compatible with the old one. However, to incorporate the preiodic boundary condition we had to change the format of the Qprep-input. The major change is the boundary command where the user specifies the boundary condition. You can read more about it in the manual.

How to get it

You need to sign a license agreement to get the login information which will allow you to download the software. We will still distribute the software, complete with source code, free of charge to academic and other non-commercial users.