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Diffstat (limited to 'biology/tinker/pkg-descr')
| -rw-r--r-- | biology/tinker/pkg-descr | 15 |
1 files changed, 10 insertions, 5 deletions
diff --git a/biology/tinker/pkg-descr b/biology/tinker/pkg-descr index eee99649421d..a34d7f69fd53 100644 --- a/biology/tinker/pkg-descr +++ b/biology/tinker/pkg-descr @@ -1,10 +1,15 @@ Tinker is a set of small programs for doing general purpose molecular -modeling. Tools are included for energy minimizations, geometry -calculations, and molecular analysis calculations. Tools for converting -coordinate sets are also provided. +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 employs several force fields and minimizaation techniques. -Simulated annealing and molecular dynamics can be performed with Tinker. +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: |