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OOPSE News
We are pleased to announce the release of OOPSE version
3.0.1. This version is a nearly complete rewrite of the
OOPSE and includes many new features.
Here are just some of the changes:
- New potentials have been added. The Sutton-Chen
potential for joins the EAM potential for tackling
transitional metals. Gay-Berne ellipsoids can now be
used in pure Gay-Berne and mixed Gay-Berne /
Lennard-Jones systems. The CLAYFF force field has been
added, and work is ongoing to add and test other
traditional potentials.
- The electrostatics module can handle up to
charge-quadrupole interactions, and can now tackle
shifted-potential and shifted-force cutoffs with screened
electrostatic interactions.
- The rigid body and cutoff group code has been
greatly improved.
- OOPSE can be used for both solid-state and
liquid-state thermodynamic integrations.
- New time-saving cutoff methods have been added.
- There are new utility codes for analyzing data
(StaticProps, DynamicProps), making movies (Dump2XYZ) and
for setting up meta-data files for trajectories
(atom2mdin, xyz2mdin, pdb2mdin, SimpleBuilder).
- There is a new user's
manual
- SPRNG is not required to build OOPSE.
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