| This is part of the mapping module |
| It is only available if you configure PLUMED with ./configure –enable-modules=mapping . Furthermore, this feature is still being developed so take care when using it and report any problems on the mailing list. |
Distance along and from a path calculated using geometric formulas
- Examples
- Glossary of keywords and components
- Description of components
Quantity | Keyword | Description |
gspath | GPATH | the position along the path calculated using the geometric formula |
gzpath | GPATH | the distance from the path calculated using the geometric formula |
spath | GPATH | the position along the path calculated using the geometric formula |
zpath | GPATH | the distance from the path calculated using the geometric formula |
- Compulsory keywords
REFERENCE | a pdb file containing the set of reference configurations |
TYPE | ( default=OPTIMAL-FAST ) the manner in which distances are calculated. More information on the different metrics that are available in PLUMED can be found in the section of the manual on Distances from reference configurations |
- Options
NOPBC | ( default=off ) ignore the periodic boundary conditions when calculating distances |
NOSPATH | ( default=off ) do not calculate the spath CV |
NOZPATH | ( default=off ) do not calculate the zpath CV |
GPATH | ( default=off ) calculate the trigonometric path
|
ARG | the list of arguments you would like to use in your definition of the path |
COEFFICIENTS | the coefficients of the displacements along each argument that should be used when calculating the euclidean distance |
PROPERTY | read in path coordinates by finding option with this label in remark of pdb frames |