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Added source code from crystallization to main trunk of plumed
The source code from crystallization allows you to calculate Q4 and Q6 parameters. You can also calculate local Q4 and local Q6 parameters and you create compound collective variables based on the relative orientations of internal vectors in adjacent molecules. Regtests for this functionality are reasonably thorough. Manual is not so great as yet
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- regtest/.gitignore 1 addition, 1 deletionregtest/.gitignore
- regtest/crystallization/.gitignore 2 additions, 0 deletionsregtest/crystallization/.gitignore
- regtest/crystallization/Makefile 2 additions, 0 deletionsregtest/crystallization/Makefile
- regtest/crystallization/rt-average-vec/LJ75C_global-minima.xyz 77 additions, 0 deletions...st/crystallization/rt-average-vec/LJ75C_global-minima.xyz
- regtest/crystallization/rt-average-vec/Makefile 1 addition, 0 deletionsregtest/crystallization/rt-average-vec/Makefile
- regtest/crystallization/rt-average-vec/colvar.reference 2 additions, 0 deletionsregtest/crystallization/rt-average-vec/colvar.reference
- regtest/crystallization/rt-average-vec/config 3 additions, 0 deletionsregtest/crystallization/rt-average-vec/config
- regtest/crystallization/rt-average-vec/derivatives.reference 235 additions, 0 deletionsregtest/crystallization/rt-average-vec/derivatives.reference
- regtest/crystallization/rt-average-vec/plumed.dat 5 additions, 0 deletionsregtest/crystallization/rt-average-vec/plumed.dat
- regtest/crystallization/rt-averaged-q6-lowmem/64.xyz 66 additions, 0 deletionsregtest/crystallization/rt-averaged-q6-lowmem/64.xyz
- regtest/crystallization/rt-averaged-q6-lowmem/Makefile 1 addition, 0 deletionsregtest/crystallization/rt-averaged-q6-lowmem/Makefile
- regtest/crystallization/rt-averaged-q6-lowmem/colv.reference 2 additions, 0 deletionsregtest/crystallization/rt-averaged-q6-lowmem/colv.reference
- regtest/crystallization/rt-averaged-q6-lowmem/colv3.reference 2 additions, 0 deletions...est/crystallization/rt-averaged-q6-lowmem/colv3.reference
- regtest/crystallization/rt-averaged-q6-lowmem/config 3 additions, 0 deletionsregtest/crystallization/rt-averaged-q6-lowmem/config
- regtest/crystallization/rt-averaged-q6-lowmem/deriv3.reference 202 additions, 0 deletions...st/crystallization/rt-averaged-q6-lowmem/deriv3.reference
- regtest/crystallization/rt-averaged-q6-lowmem/plumed.dat 7 additions, 0 deletionsregtest/crystallization/rt-averaged-q6-lowmem/plumed.dat
- regtest/crystallization/rt-averaged-q6/64.xyz 66 additions, 0 deletionsregtest/crystallization/rt-averaged-q6/64.xyz
- regtest/crystallization/rt-averaged-q6/Makefile 1 addition, 0 deletionsregtest/crystallization/rt-averaged-q6/Makefile
- regtest/crystallization/rt-averaged-q6/colv.reference 2 additions, 0 deletionsregtest/crystallization/rt-averaged-q6/colv.reference
- regtest/crystallization/rt-averaged-q6/colv3.reference 2 additions, 0 deletionsregtest/crystallization/rt-averaged-q6/colv3.reference
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