- Jul 15, 2013
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Giovanni Bussi authored
regtest is executed only if plumed --has-matheval
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Giovanni Bussi authored
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- Jul 14, 2013
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Giovanni Bussi authored
Added more ways to check if tools are installed. Now also plumed --has-matheval is allowed
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Giovanni Bussi authored
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- Jul 11, 2013
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Davide Branduardi authored
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- Jul 05, 2013
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Giovanni Bussi authored
I adapted the debug replica exchange stuff. Since running on multiple trajectory could be useful, I leave --multi as a non-hidden option. I slightly changed behavior of the hidden flag --debug-grex (now one sets the exchange stride, not the number of replicas - the latter is set with --multi). Thus, a couple of retests had to be updated
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- Jul 02, 2013
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Davide Branduardi authored
At variance with EXTERNAL, this bias is used when calculating the WT hills height
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- Jun 25, 2013
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Davide Branduardi authored
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- Jun 21, 2013
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Davide Branduardi authored
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- Jun 20, 2013
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Davide Branduardi authored
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- Jun 18, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
Now getReducedList can be called more than once returning the same list I also updated a regtest. The previous test was only testing stride=2 (or, equivalently, stride=20 into a trajectory with stride 10).
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- Jun 13, 2013
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
- solved a bug with averaging over parallelized replicas - more documentation
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Gareth Tribello authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Carlo Camilloni authored
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- Jun 12, 2013
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Davide Branduardi authored
Note: the default bin calculation is reintroduced in sum_hills not to break the test
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Davide Branduardi authored
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Gareth Tribello authored
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Carlo Camilloni authored
to reflect the implementatin of INTERVAL and ALPHABETA
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Carlo Camilloni authored
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Carlo Camilloni authored
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- Jun 11, 2013
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Carlo Camilloni authored
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Carlo Camilloni authored
and added the doxygen part
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- Jun 10, 2013
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Carlo Camilloni authored
also with grid but without splines (automatically deactivated).
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Davide Branduardi authored
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Davide Branduardi authored
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- Jun 09, 2013
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Davide Branduardi authored
Now the stride for the neighbor lists in the path implementation are in timesteps. By now this means that PATHMSD and PROPERTYMAP are defined with e.g. NEIGH_STRIDE=5
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