There are three separate actions REWEIGHT_BIAS, REWEIGHT_TEMP and REWEIGHT_METAD. The way that reweighting is performed is now different.These changes allow one to use grids calculated within PLUMED in a work flow of tasks similarly to the way that you can currently use Values. When using HISTOGRAM you now output the accumulated grid using DUMPGRID or DUMPCUBE to get the free energy you use the method CONVERT_TO_FES.Faster GYRATION but new default behavior is not mass weighted.This should make the procedure more robust (see #186). Patch script plumed patch now patches by default with -shared.This is valid both in switchingfunction with expanded syntax and when specifying MM on e.g. In rational switching functions, by default MM is twice NN.To compute these variables from the driver you are now forced to use -pdb or -mc. This makes it less likely to do mistakes trying to compute centers of mass or electrostatic-dependent variables when masses or charges were not set. In driver masses and charges are set by default to NaN.These provide various different kinds of information about the connected components found by clustering For clustering the output can now be passed to the actions CLUSTER_PROPERTIES, CLUSTER_DIAMETER, CLUSTER_NATOMS, OUTPUT_CLUSTER and CLUSTER_DISTRIBUTION. For more details on this see Exploiting contact matrices. This means that we these actions can be used with contact matrices that measures whether or not a pair of atoms are hydrogen bonded. These actions thus now take a contact matrix as input. We have separated the Actions that calculate the contact matrix from these actions. Syntax for SPRINT and DFSCLUSTERING has changed.COMMITTOR can now be used to define multiple basins, but the syntax has been changed.Changes leading to incompatible behavior:.
Ĭhanges from version 2.2 which are relevant for users: Notice that version 2.3 includes already all the fixes in branch 2.2 up to 2.2.3 indicated in Version 2.2.
Users currently working with 2.2 should have a look at the section "Changes leading to incompatible behavior" below and might need tiny adjustments in their input files.īelow you find a list of all the changes with respect to version 2.2. Version 2.3 contains several improvements with respect to 2.2.