- May 11, 2017
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Gareth Tribello authored
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- Apr 21, 2017
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Giovanni Bussi authored
This is a huge commit, applying indentation to the whole code. Notice that this commit is made on master branch after having merged with -s ours from branch v2.3 See #215
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Giovanni Bussi authored
This is a huge commit, applying indentation to the whole code. See #215
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- Mar 05, 2017
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Giovanni Bussi authored
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- Jan 26, 2017
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Giovanni Bussi authored
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- Jan 20, 2017
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Giovanni Bussi authored
addresses #213 [makedoc]
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- Dec 14, 2016
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Giovanni Bussi authored
Fix #209
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- Sep 16, 2016
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Giovanni Bussi authored
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- Aug 03, 2016
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Giovanni Bussi authored
driver-float was not documented
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- Mar 14, 2016
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Gareth Tribello authored
Added option in driver to evaluate forces due to a bias numerically so that they can be compared with the analytical forces evaluated by plumed
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- Feb 24, 2016
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Giovanni Bussi authored
When using driver with --trajectory-stride 0 the number of the step is read from the xtc/trr file. Notice that this only works when reading with xdr library (--ixtc or --itrr) and not with the molfile plugins
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- Jan 08, 2016
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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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- Jan 05, 2016
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Giovanni Bussi authored
I added the possibility to personalize charge and mass units in the same way as length, energy, and time units were treated so far. Notice that since two new cmd() strings have been added to set units from an MD code, it is necessary to increase the API version to 4. I also added the appropriate developer documentation. Fixes #179
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- Nov 07, 2015
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Giovanni Bussi authored
This change makes the driver less error prone It requires a lot of regtests to be fixed, mostly adding an mc file when required or replacing COM with CENTER
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- Aug 04, 2015
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Giovanni Bussi authored
This makes these options consistent with others. THIS REQUIRES ./configure AGAIN!!
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- Jul 19, 2015
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Giovanni Bussi authored
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- Jul 01, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Jun 11, 2015
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
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- Apr 22, 2015
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Giovanni Bussi authored
I added the possibility to dump the 9 components of the virial from the driver.
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- Apr 09, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
This allow amber formats to be properly read
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- Mar 05, 2015
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Giovanni Bussi authored
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- Feb 11, 2015
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Giovanni Bussi authored
I added a new action DUMPMASSCHARGE and a new flag for driver --mc Fix #112 Notice that I did it differently wrt what I wrote in the issue. Namely, I write mass and charges with an action (DUMPMASSCHARGE) and I make the driver capable of reading them (with --mc)
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- Oct 27, 2014
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Giovanni Bussi authored
Since now plumed can write xtc/trr files, in a multi replica framework I think it makes more sense to add the replica suffix before the extension. That is, with DUMPATOMS FILE=test.xtc, we get files such as test.0.xtc and not test.xtc.0 The same happens for trajectories read from the driver. Notice that this was already true for .gz files, and now applies for .xtc and .trr files. All other extensions are still ignored for backward compatibility.
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Giovanni Bussi authored
Now driver can read using --ixtc and --itrr with the xdrfile library. This is an alternative to molfile, and provides better support for cells of arbitrary shape.
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- Sep 29, 2014
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Giovanni Bussi authored
Now all the types and functions declared in the local version of molfile plugins are properly wrapped in a namespace. Possibly fixes #110
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- Aug 29, 2014
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Giovanni Bussi authored
(cherry picked from commit 3f296491)
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Aug 27, 2014
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Giovanni Bussi authored
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- Jun 25, 2014
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Giovanni Bussi authored
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- Jun 18, 2014
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Carlo Camilloni authored
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- Jun 08, 2014
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Gareth Tribello authored
Changes to the code are there so that I can reference the atoms page in the descriptions of keywords that read atom numbers. I also changed the input to multicolvar functions. I stopped using the ARG keyword in these actions and used DATA instead because you are refering to the data calculated in a multicolvar as opposed to a scalar quantity calculated by a particular action.
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- Feb 14, 2014
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Giovanni Bussi authored
Sorry for this - on linux/intel it was compiling properly
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- Feb 13, 2014
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Giovanni Bussi authored
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