- May 17, 2015
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Giovanni Bussi authored
Similarly to what happens in Colvar class, I made also for ActionWithVirtualAtom a method setBoxDerivativesNoPbc that can be used to set the virial contribution when the Pbc have not been used in the calculation of derivatives. This should make the addition of new vatom actions easier
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- Apr 23, 2015
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Giovanni Bussi authored
I implemented a framework to provide the virial corrections for virtual atoms that are non-linear functions
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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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- Jan 22, 2014
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Giovanni Bussi authored
Addresses #74 (warning only)
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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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- Apr 17, 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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- Dec 17, 2012
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Giovanni Bussi authored
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Giovanni Bussi authored
Class providing actions should have the same name as the input directive
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- Dec 10, 2012
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Giovanni Bussi authored
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- Dec 06, 2012
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Giovanni Bussi authored
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- Nov 23, 2012
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Giovanni Bussi authored
All the source code have been moved into subdirectories of src/ Some of these subdirectories are treated in a special manner: src/wrapper contains the wrappers for MD codes src/main contains the main.cpp file src/config contains files generated without compilation, just based on configuration info src/lib is the place where executables and libraries are put at the end src/cltools contains the command line tools src/tools contains plumed tools (reusable classes) src/basic contains PlumedMain, Action hierarchy and other basic stuff src/multicolvar contains MultiColvar stuff src/imd is the interactive MD (still not totally portable). Notice that, to allow easy inclusion of .h files from other modules, I link all the directories in src/ into module directory. In this way it is possible e.g. to write #include "config/PlumedConfig.h" See src/README and src/basic/Makefile to understand how inter-module dependencies are set
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- Jul 23, 2012
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Massimiliano Bonomi authored
Fixed derivatives for Ghost Atoms. At least I hope so. Is there a way to to numerical derivatives of ghost atoms? If not, we need it!!! Max
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- Jul 20, 2012
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Giovanni Bussi authored
as suggested by Gareth
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- Jul 19, 2012
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Giovanni Bussi authored
I added a PEOPLE file containing list of authors and a script (src/header.sh) which applies the Licence to all the source files. It can be applies multiple times (it automatically deletes the present header and replace it with the new one). Thus, to change the header, edit header.sh and execute it.
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- Jul 17, 2012
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Massimiliano Bonomi authored
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- Jul 15, 2012
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Massimiliano Bonomi authored
The computed ghost atom is stored as a virtual atom that can be accessed in an atom list through the the label for the GHOST action that creates it.
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