- Dec 09, 2013
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Giovanni Bussi authored
This is to avoid false errors in regtest
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Giovanni Bussi authored
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Giovanni Bussi authored
Coordination is now faster by approx 15% when using even NN, even MM and d0=0
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Giovanni Bussi authored
Closes #43.
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
Conflicts: src/core/CLToolMain.cpp
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Giovanni Bussi authored
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Giovanni Bussi authored
This allows them to be automatically skipped when molfile has not been linked
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Giovanni Bussi authored
This minimizes the difference between code with __HAS_MOLFILE and code without it
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Giovanni Bussi authored
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Gareth Tribello authored
@ sign is now used within plumed to specify special groups of atoms or special colvars whose labels are created by plumed and not by a user
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- Dec 08, 2013
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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- Dec 07, 2013
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Gareth Tribello authored
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- Dec 06, 2013
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Gareth Tribello authored
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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Giovanni Bussi authored
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Giovanni Bussi authored
Conflicts: user-doc/Intro.txt
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
I removed one page (WhatsNew) and merged it in the changelog page for 2.0
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
This makes it such the order in which dependencies are activated is deterministic. It is related to a bug (#51) which was already fixed by changing the way prepare() works in multicolvar. Anyway, I commit this change because I think it is clearer if, in a multiple proc simulation, all the procs prepare all the actions in the very same order.
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- Nov 26, 2013
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Gareth Tribello authored
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Gareth Tribello authored
This addresses bug #51. I think there can potentially be problems if you call mpi functions from prepare I don't fully understand why perhaps @GiovanniBussi has some understanding.
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- Nov 23, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
Plumed paper has now a volume and page
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- Nov 22, 2013
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Giovanni Bussi authored
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- Nov 20, 2013
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Carlo Camilloni authored
factor as proposed in Tiwary and Parrinello, PRL (in press)
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- Nov 18, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
Plumed.inc and Plumed.cmake are now regenerated each time. (cherry picked from commit cff67707)
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Giovanni Bussi authored
Plumed.inc and Plumed.cmake are now regenerated each time.
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