PROPERTYMAP

This is part of the colvar module |

Calculate generic property maps.

This Colvar calculates the property maps according to the work of Spiwok [43].

Basically it calculates

\begin{eqnarray} X=\frac{\sum_i X_i*\exp(-\lambda D_i(x))}{\sum_i \exp(-\lambda D_i(x))} \\ Y=\frac{\sum_i Y_i*\exp(-\lambda D_i(x))}{\sum_i \exp(-\lambda D_i(x))} \\ \cdots\\ zzz=-\frac{1}{\lambda}\log(\sum_i \exp(-\lambda D_i(x))) \end{eqnarray}

where the parameters \(X_i\) and \(Y_i\) are provided in the input pdb (allv.pdb in this case) and \(D_i(x)\) is the MSD after optimal alignment calculated on the pdb frames you input (see Kearsley).

- Description of components

The names of the components in this action can be customized by the user in the actions input file. However, in addition to these customizable components the following quantities will always be output

Quantity | Description |

zzz | the minimum distance from the reference points |

- Compulsory keywords

LAMBDA | the lambda parameter is needed for smoothing, is in the units of plumed |

REFERENCE | the pdb is needed to provide the various milestones |

PROPERTY | the property to be used in the indexing: this goes in the REMARK field of the reference |

- Options

NUMERICAL_DERIVATIVES | ( default=off ) calculate the derivatives for these quantities numerically |

NEIGH_SIZE | size of the neighbor list |

NEIGH_STRIDE | how often the neighbor list needs to be calculated in time units |

- Examples
p3: PROPERTYMAP REFERENCE=../../trajectories/path_msd/allv.pdb PROPERTY=X,Y LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=4 PRINT ARG=p3.X,p3.Y,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f

note that NEIGH_STRIDE=4 NEIGH_SIZE=8 control the neighborlist parameter (optional but recommended for performance) and states that the neighbor list will be calculated every 4 timesteps and consider only the closest 8 member to the actual md snapshots.

In this case the input line instructs plumed to look for two properties X and Y with attached values in the REMARK line of the reference pdb (Note: No spaces from X and = and 1 !!!!). e.g.

REMARK X=1 Y=2 ATOM 1 CL ALA 1 -3.171 0.295 2.045 1.00 1.00 ATOM 5 CLP ALA 1 -1.819 -0.143 1.679 1.00 1.00 ....... END REMARK X=2 Y=3 ATOM 1 CL ALA 1 -3.175 0.365 2.024 1.00 1.00 ATOM 5 CLP ALA 1 -1.814 -0.106 1.685 1.00 1.00 .... END

- Note
- The implementation of this collective variable and of PATHMSD is shared, as well as most input options.