Table 1.
Composition | Conventional MD sampling time (single replica), s | Multi-Map enhanced MD sampling time (replica count × time), s | ||||
---|---|---|---|---|---|---|
POPC | 5.3 | 5.9 | 3.3 | |||
POPC/CHOL | 8.9 | 9.1 | 3.4 | |||
DOPC | 2.0 | 6.5 | 3.3 | |||
DOPC/CHOL | 6.2 | 7.5 | 3.4 | |||
Number of lipids per unit cell | 1800 | 800 | 200 | 1800 | 800 | 200 |
The calculations based on enhanced-sampling Multi-Map simulations entailed multiple replicas with increasing degrees of applied curvature, carried out in parallel.