Pass domain decomposed properties of atoms to PLUMED
- Examples
- Glossary of keywords and components
- Compulsory keywords
| NATOMS | the number of atoms across all the domains |
- Options
| NUMERICAL_DERIVATIVES | ( default=off ) calculate the derivatives for these quantities numerically
|
| VALUE | value to create for the domain decomposition. You can use multiple instances of this keyword i.e. VALUE1, VALUE2, VALUE3... |
| UNIT | unit of the ith value that is being passed through the domain decomposition. You can use multiple instances of this keyword i.e. UNIT1, UNIT2, UNIT3... |
| CONSTANT | is the ith value that is being passed through the domain decomposition constant. You can use multiple instances of this keyword i.e. CONSTANT1, CONSTANT2, CONSTANT3... |
| PERIODIC | if the value being passed to plumed is periodic then you should specify the periodicity of the function. If the value is not periodic you must state this using PERIODIC=NO. Positions are passed with PERIODIC=NO even though special methods are used to deal with pbc. You can use multiple instances of this keyword i.e. PERIODIC1, PERIODIC2, PERIODIC3... |
| ROLE | Get the role this value plays in the code can be x/y/z/m/q to signify that this is x, y, z positions of atoms or masses or charges of atoms. You can use multiple instances of this keyword i.e. ROLE1, ROLE2, ROLE3... |
1.8.17