Forces
Force import/export
| Keyword |
Import |
Export |
Description |
dlpoly |
✓ |
|
Forces from a CONFIG or REVCON file written by DL_POLY. |
moscito |
✓ |
|
Forces from structure file (*.str) written by the Moscito code. |
simple |
✓ |
✓ |
Simple three-column file. Line 1 contains the number of atoms N, with the next N lines containing “fx fy fz” for a single atom. |
Options
Import
| Keyword |
Arguments |
Default |
Description |
Factor |
double |
1.0 |
Factor by which to multiply force values once they have been read in, enabling units to be converted to the internal units used by Dissolve (10 J mol). |