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# README file for test folder of DENOPTIM
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WARNING! The standard maximum valence (maxval) of TINKER has to be increased 
         to be capable of running "t2" and other tests using DenoptimCG. 
         Set "maxval=12" in the sizes.i of the TINKER source and recompile.

WARNING! Generation of ring closing conformations with DenoptimCG requires
         a modified version of TINKER implementing the Ring Closing Potential.
         See J. Chem. Inf. Model. 2015, 55, 1844-1856.

WARNING! There is no automated evaluation of the outcome of tests t1, t2, t3, 
         and t4.
         For now is up to the user to check the results.


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# Description of the tests
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t1: Test for DenoptimCG (requires Tinker-RC).

t2: Exploration of fragment space from given root graphs and ring-closures (no 3D).

t3: Exploration of fragment space with enforced symmetry and ring-closures (no 3D).

t4: Exploration of fragment space from a given set root graphs.

t5: Exploration of fragment space.

p6: preparation of files for t6.

t6: Restart exploration of fragment space from checkpoint file.

t10: Exploration of fragment space with enforced symmetry.

t11: Evolution with enforced symmetry.

t12: Evolutionary experiments

t13: Preserve symmetry sets found in initial molecules throughout evolution.

t14: Crossover operator with an acyclic graph.

t15: Crossover operator with a cyclic graph.

t16: Test "GraphEditor", which takes an existing DENOPTINGraph, replaces a vertex with a new one, and deletes another vertex.

t17: Test the random selection of candidates "DenoptimRND".