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Version 2.0 is a complete rewrite, so there is no way to write a complete set of difference
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 possibly incomplete summary of the difference:
with respect to plumed 1.3. Here is a possibly incomplete summary of the difference:
- The input is simpler, more flexible, and more error proof. Many checks are now performed and in this way common errors are avoided.
- The input is simpler, more flexible, and more error proof.
- 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.
Many checks are now performed and in this way common errors are avoided.
- 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
- The units are now the same for all MD codes.
- Many complex collective variables are considerably faster than they were in plumed1. In particular, all variables based on RMSD distances.
If you want to use a different unit than the default you set it in the input file.
- 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 analysis tools are now much more flexible.
- The virial contribution is now computed and passed to the MD code. Plumed can thus now be used to perform biased NPT simulations
As an example of this it is now possible to write different collective variables with different frequencies.
- Variables can be dumped on different files and with different files, and are
- 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.
- Variables can be dumped on different files, and are
computed only when this is necessary.
computed only when this is necessary.
- PLUMED is now compiled as a separate library. This simplifies the patching
- PLUMED is now compiled as a separate library. This simplifies the patching
procedure, but might require some extra work to configure PLUMED properly.
procedure, but might require some extra work to configure PLUMED properly.
...
@@ -22,16 +28,16 @@ with respect to plumed 1.3. Here is a possibly incomplete summary of the differe
...
@@ -22,16 +28,16 @@ with respect to plumed 1.3. Here is a possibly incomplete summary of the differe
other.
other.
In addition, it is now much easier to contribute new functionality to the code because:
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 a much simpler interface between plumed and the base MD codes.
- There is C++ object oriented programming and full compatibility with the C++ standard library
This makes it much easier to add plumed to a new MD code. Hopefully, in the future,
- A modular structure
interfaces with MD codes will be maintained by the developers of the MD codes
- New collective variables and methods can be released independently
- There is an extensive developer documentation
- User documentation is provided together inside the implementation files
- Interfacing with MD codes is simpler. Hopefully, in the future, these
interface will be maitained by the developers of the MD codes
independently from PLUMED developers. This will allow more MD codes
independently from PLUMED developers. This will allow more MD codes
to be compatible with PLUMED.
to be compatible with PLUMED.
- There is C++ object oriented programming and full compatibility with the C++ standard library
- A modular structure.
- New collective variables and methods can be released independently.
- There is an extensive developer documentation.
- User documentation is provided together inside the implementation files.
Caveats:
Caveats:
- PLUMED 2 input file (plumed.dat) has a syntax which is not
- PLUMED 2 input file (plumed.dat) has a syntax which is not
