| bit | Xplor-NIH | VMD-XPLOR |
|---|
 | Xplor-NIH home Documentation |
Next: Syntax Up: Deformable Boundary Forces Previous: Deformable Boundary Forces
The Solvent Boundary Method
Generally the boundary forces are computed from the deformable boundary method of Brooks and Karplus (1983). Following generation one must
- Generate the corresponding boundary potential
- Read the tabulated boundary potential into XPLOR
- Set-up the mapping XPLOR uses to connect table entries with boundary constrained atoms
The second and third steps ** MUST ** be done everytime the boundary forces are to be used. For example, during the initial stages of a dynamics simulation and at all subsequent restarts.
Xplor-NIH 2025-11-07