We're pleased to announce the 1.3 release of MDTraj!
- New functions to calculate various statistical mechanical properties
(unitcell_volumes,dipole_moments,static_dielectric,
isothermal_compressability_kappa_T,thermal_expansion_alpha_P,
density) (Kyle A. Beauchamp) - Fix for PDB parser to handle more than 100K atoms. (Peter Eastman + ChayaSt)
- Include nitrogen atoms as h-bond acceptors in hydrogen bond detection (Gert Kiss)
- SSE4.1 support not required. The latest CPU feature now required is SSE3. (Robert T. McGibbon)
- New function to calculate radial distribution functions (
compute_rdf) (Christoph Klein) - Assorted bugfixes and improvements to documentation