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Diffstat (limited to 'science/tinker/pkg-descr')
| -rw-r--r-- | science/tinker/pkg-descr | 27 |
1 files changed, 14 insertions, 13 deletions
diff --git a/science/tinker/pkg-descr b/science/tinker/pkg-descr index bd18a27c4744..1cd6d0590002 100644 --- a/science/tinker/pkg-descr +++ b/science/tinker/pkg-descr @@ -1,14 +1,15 @@ -Tinker is a set of small programs for doing general purpose molecular -modeling calculations. Tools are included for energy minimizations, -geometry calculations, simulated annealing, molecular dynamics, and -molecular analysis calculations. Tools for converting coordinate sets -are also provided. Tinker employs several force fields and minimization -techniques. +Tinker is a comprehensive and versatile molecular modeling software package +designed for molecular mechanics and dynamics simulations, with specialized +capabilities for biopolymers. It provides a complete set of tools for +energy minimizations, geometry calculations, simulated annealing, and +molecular dynamics. -This port sets the maxatm value to 2500 atoms. This should be -sufficient for most molecular systems. Should you need to work with -larger systems you can set the maxatm parameter in the sizes.i file -located in the tinker/source directory and recompile. Note that if it -is set too large that tinker programs will abort and core dump. - -For more information about Tinker see: +Tinker supports a wide array of force fields, including Amber, CHARMM, +OPLS, MMFF94, and advanced polarizable models like AMOEBA. It features +atomic multipole-based electrostatics with explicit dipole polarizability +and various continuum solvation treatments. The software offers efficient +truncated Newton optimization, normal mode vibrational analysis, and +free energy calculations. It also includes algorithms for conformational +searches, global optimization, and transition state location. Written in +Fortran 95, Tinker is a modular and extensible system, widely used in +computational chemistry and biophysics. |