| This is part of the multicolvar module |
Dump atom positions and multicolvar on a file.
- Examples
In this examples we calculate the distances between the atoms of the first and the second group and we write them in the file MULTICOLVAR.xyz. For each couple it writes the coordinates of their geometric center and their distance.
Click on the labels of the actions for more information on what each action computes
pos: GROUP =220,221,235,236,247,248,438,439,450,451,534,535 The GROUP action with label pos defines a group of atoms so that they can be referred to later in the input
neg: GROUP =65,68,138,182,185,267,270,291,313,316,489,583,621,711 The GROUP action with label neg defines a group of atoms so that they can be referred to later in the input
slt: DISTANCES =pos =neg The DISTANCES action with label slt
DUMPMULTICOLVAR =slt =MULTICOLVAR.xyz The DUMPMULTICOLVAR action with label
(see also DISTANCES)
- Glossary of keywords and components
- The atoms involved can be specified using
ORIGIN | You can use this keyword to specify the position of an atom as an origin. The positions output will then be displayed relative to that origin. For more information on how to specify lists of atoms see Groups and Virtual Atoms |
- Compulsory keywords
DATA | certain actions in plumed work by calculating a list of variables and summing over them. This particular action can be used to calculate functions of these base variables or prints them to a file. This keyword thus takes the label of one of those such variables as input. |
STRIDE | ( default=1 ) the frequency with which the atoms should be output |
FILE | file on which to output coordinates |
UNITS | ( default=PLUMED ) the units in which to print out the coordinates. PLUMED means internal PLUMED units |
- Options
PRECISION | The number of digits in trajectory file |