May 26, 2018

General purpose molecular modelling package

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.

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

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