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PLUMED2

posted Oct 28, 2013, 2:09 AM by Carlo Camilloni   [ updated Oct 28, 2013, 2:09 AM ]
We are very pleased to announce the release of plumed2.0.

Version 2.0 is a complete rewrite, so there is no way to write a complete set of difference
with respect to plumed 1.3. Here is a summary of the difference:
- The input is simpler and more error proof. Many checks are now performed and in this way common errors are avoided. 
- The units are now the same for all MD codes.  If you want to use a different unit than the default you set it in the input file. 
- The analysis tools are now much more flexible.  As an example of this it is now possible to write different collective variables with different frequencies 
- Many complex collective variables are considerably faster than they were in plumed1.  In particular, all variables based on RMSD distances. 
- Centers of mass can be used as if they were atoms. Hence, unlike plumed 1.3, you can use center of mass positions in ALL collective variables.
- The virial contribution is now computed and passed to the MD code.  Plumed can thus now be used to perform biased NPT simulations 

In addition, it is now much easier to contribute new functionality to the code because: 
- There is a much simpler interface between plumed and the base MD codes. This makes it much easier to add plumed to a new MD code. 
- There is C++ object oriented programming and full compatibility with the C++ standard library 
- A modular structure 
- Developer and user documentation

The code includes many more functionalities with respect to plumed1.3 at the same time some other are missing and will be implemented shortly.
Check the User manual in the How tos section about Moving from plumed1 to plumed2.
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