MOLINFO action can now be used multiple times. Every action doing a search will use the latest appearance. See #134.
Neighbor lists are now OpenMP and MPI parallel so improving the scalability of all actions employing them
It is now possible to pass pdb files with all weights set to zero. Instead of reporting an error, PLUMED will now assume they are all equal to 1/n, where n is the number of atoms (see #608).
All the examples in the manual are now displayed with contextual help and regularly tested for correctness.
A tool to build PLUMED input directly within a python script has been added (see #611 and documentation for class plumed.InputBuilder()).
Python function plumed.read_as_pandas() now also accepts an argument index_col.
Lepton arithmetics can be used also when reading integers (e.g., METAD PACE=2*5, see #614).
GROMACS:
When using -hrex flag, the neighbor lists are update automatically at every exchange step. This relaxes the requirements on the choice of -replex stride (see #579, thanks to Chang Junhan).
Changes in the DRR module
Support multi-time stepping. Now the STRIDE keyword should work with DRR correctly.
Support reflecting boundary conditions, which should be a better solution to the boundary effect of eABF in non-periodic cases. You can use REFLECTINGWALL to enable it.
Stop the simulation when the temperature is not passed from the MD engine to PLUMED. In this case, users should set the temperature by the TEMP keyword.
Changes in the ISDB module
There is a new option for OPTSIGMAMEAN, SEM_MAX that allows to automatically determine an optimal value for SIGMA_MAX
Changes in the VES module
Small changes to TD_MULTICANONICAL and TD_MULTITHERMAL_MULTIBARIC. Bug fix concerning the calculation of the logarithm of the target distribution. Added the keyword EPSILON to avoid dealing with regions of zero target probability.
For developers:
small fix in Plumed.h too avoid unique global symbols (see #549)
Added cmd("readInputLines") to allow reading input from a buffer with comments and continuation lines (see #571).
fixed error when the install prefix contained unicode characters
Version 2.7.1 (Apr 16, 2021)
Includes all fixes up to 2.6.3
In python interface, fixed usage of python arrays to allow compatibility with PyPy.
New/updated patches:
updated patch for gromacs-2020.5
new patch for gromacs-2021
this should work with multiple-time stepping (plumed forces are integrated with the smallest time step, plumed can internally implement a multiple-time step if needed).
Modular simulator is still not supported
hrex, lambda cv and replica-exchange are not yet tested
Version 2.7.2 (Jul 27, 2021)
Includes all fixes up to 2.6.4
Fixed a bug in the -hrex implementation for GROMACS 2020 and 2021 (see #691, thanks to Chang Junhan).
Changes in the OPES module
the CALC_WORK option now outputs the accumulated work, as in METAD, instead of the work done in the last bias update
Version 2.7.3 (Dec 1, 2021)
Includes all fixes up to 2.6.5
GROMACS patches now take a note of the used PLUMED version in the GROMACS log (see #737)
GROMACS 2021 patch renamed to 2021.4 for consistency.
Version 2.7.4 (Feb 22, 2022)
Includes all fixes up to 2.6.6
Version 2.7.5 (Oct 21, 2022)
Minor fixes in error reporting.
Fix in building python package with MacPorts and MacOS 11.
Fixed overflows when using plumed sum_hills --idw, see #823.
Renamed version file to VERSION.txt to avoid issues with some MacOS compilers.
Fixed periodicity bug in psemd .
Fixed an issue with timestep roundoff apparent in Windows build.
Fixed an issue with METAINFERENCE noisetype OUTLIERS/MOUTLIERS when not using replicas, thanks @hmcezar #847
1.17.0