Avoiding false positive conclusions in molecular simulation: The importance of replicas
Molecular simulations are a computational technique used to investigate the dynamics of proteins and other molecules. The free energy landscape of these simulations is often rugged, and minor differences in the initial velocities, floating-point precision, or underlying hardware can cause identical...
| Main Authors: | , , |
|---|---|
| Format: | Journal article |
| Published: |
American Chemical Society
2018
|