IMAGES (category Parallelization) directories, (e.g., 01, 02, 03, etc.) for nudged elastic band calculations, parallel tempering, and thermodynamic integration. IMAGES sets the number of independent...
4 KB (539 words) - 16:41, 12 March 2024
LTEMPER (category Parallel Tempering) performed. The parallel tempering mode is explained in this section, however, please read the section IMAGES first. Parallel tempering is also known as...
3 KB (411 words) - 14:43, 8 April 2022
NTEMPER (category Parallel Tempering) NTEMPER specifies how often temperature swaps are attempted during parallel tempering. The flag must be used in combination with IMAGES and LTEMPER. NTEMPER=0...
2 KB (241 words) - 17:02, 12 March 2024
