- Jan 08, 2016
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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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- 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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- 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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- Jan 20, 2014
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Toni G authored
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- Jan 18, 2014
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Toni G authored
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- Jan 17, 2014
- Dec 09, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
This minimizes the difference between code with __HAS_MOLFILE and code without it
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- Nov 14, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Oct 18, 2013
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Giovanni Bussi authored
I fixed the usage of stopflag in driver so that it is clearer that the program stops at the end of the present step and not at the beginning of the following. This is obviously equivalent, but shows that scope of the flag can be reduced to be defined at the inner of the MD loop. Even if this is not a bux fix, I consider it as paired with fix #47 and I merge it to v2.0
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- Oct 16, 2013
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Giovanni Bussi authored
I think this is more coherent with other cmd() calls.
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- Oct 09, 2013
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Giovanni Bussi authored
I set it to 2 instead of 2.0, so that it will not be necessary to update it
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- Aug 25, 2013
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Giovanni Bussi authored
I replaced everywhere it made sense the new Communicator class syntax. This commit is not strictly necessary, but provides examples of the simpler syntax so I think should be merged
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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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- Jun 13, 2013
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Carlo Camilloni authored
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- Jun 12, 2013
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Davide Branduardi authored
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- Jun 11, 2013
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Davide Branduardi authored
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- Jun 10, 2013
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Davide Branduardi authored
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- May 29, 2013
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Giovanni Bussi authored
There was a bug when reading cubic cells (Pointed out by Sergio Decherchi)
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- Apr 17, 2013
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Giovanni Bussi authored
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- Apr 16, 2013
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Giovanni Bussi authored
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- Mar 06, 2013
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Gareth Tribello authored
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- Jan 24, 2013
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Giovanni Bussi authored
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- Jan 16, 2013
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Gareth Tribello authored
If you want to but a plumed_assert in a loop you should now use plumed_dbg_assert / plumed_dbg_massert. This will not be included in the code if you compile with -DNDEBUG
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- Jan 10, 2013
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Gareth Tribello authored
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