Seems to be the new stable upstream version. TINKER 6 is a major new release of the Ponder Lab tool set for molecular mechanics and dynamics calculations. An important difference is a move toward the Fortran 95 standard and dynamic memory allocation. TINKER 6 also supports OpenMP parallelization for particle mesh Ewald (PME) calculations using neighbor lists, such as molecular dynamics, minimization and conformational sampling. This provides enhanced performance on shared memory, multi-core machines. Other changes from the previous TINKER version include many new and updated force field parameter sets and numerous minor additions and bug fixes, many of them suggested by users of the package. Please note that as with prior new releases, version 6 is neither backward nor forward compatible with earlier versions of TINKER. In particular, earlier versions of parameter files should not be used with TINKER 6 executables and vice versa. New features for TINKER 6 include expanded parameter files for the 2004 and 2009 releases of the AMOEBA force field. A new RESPA integrator for molecular dynamics allows use of 2 femtosecond time steps for fully flexible force fields with excellent energy conservation. RESPA MD steps at 3 fs are suitable for thermostated MD used in sampling. A variety of additional MD integrators, thermostats and barostats are also included. Enhanced programs for force field parameterization (VALENCE, POTENTIAL and POLEDIT) are available in TINKER 6, as well as a new torsional parameter fitting program (TORSFIT). The current release implements the Merck Molecular Force Field, MMFF. Since this model requires fairly extensive changes to our standard force field setup procedures, it is being distributed as an add-on feature for TINKER 6. Directions for building MMFF capable executables are provided in the /MMFF area of the source distribution. A full MMFF package, with an extensive validation suite is available as a separate download.
+*tinker-7.1.2 (21 Jun 2015) + + 21 Jun 2015; Justin Lecher <jlec@gentoo.org> +files/7.1.2-openmp.patch, + +files/tinker-7.1.2-build.patch, +tinker-7.1.2.ebuild, -tinker-5.1.09.ebuild, + -tinker-6.ebuild: + Version Bump, bug #390165, bug #521292; drop old, obsolets bug #478596, bug + #552712 +
