Updates and improvements in the Colvars package
- Thursday, 12 Aug 2021
14:00 - 14:03 EDT
- Prerecorded Video
The collective variables (Colvars) library included in LAMMPS provides a ready-to-use implementation of many enhanced sampling and free-energy computation methods to be used in a MD simulation. This lightning talk will provide a brief summary of recent and coming changes to Colvars that improve the usability and performance of the code, including strategies to reduce the overhead of computationally expensive variables, a finer degree of control from a LAMMPS script and the ability to develop and test workflows ahead of time in a VMD-based graphical user interface.