. Author manuscript; available in PMC: 2021 Jul 27.

Published in final edited form as: J Phys Chem B. 2021 Jun 17;125(25):6874–6888. doi: 10.1021/acs.jpcb.1c03559

Table 2.

Description of CG simulations.

CG Simulations	Lipid composition^a)	Nsteps	Ensemble	Replicas	To compute
Bulk TG	1000 TG	5M	NPT	1	ρ, β, RDF
Bulk TG-water^b)	1000 TG	1.5M	NVT	1	γ_wat
PL bilayer	200 PL	1.5M	NPT	1	K_A, APL, RDF
PL bilayer	7200 PL	5M	NPT	1	K_C
PL + TG bilayer	128 PL + 1 TG	10M	NPT + biased	3	PMF
PL + TG bilayer (2%)^c)	1764 PL + 36 TG	50M	NPT	3	Nucleation
PL + TG bilayer (5%)^c)	1710 PL + 90 TG	50M	NPT	3	Nucleation
PL + TG bilayer (1%)^d)	7128 PL + 72 TG	5M	NPT^e)	2	Bending
PL + TG bilayer (5%)^d)	6840 PL + 360 TG	5M	NPT^e)	2	Bending

^a)

The total number of lipid molecules of each type in a system.

^b)

For implicit CG models, it is ambiguous to distinguish water and vacuum interfaces. Specific to TG, the surface tensions at those two interfaces happen to be comparable (See Fig. 2).

^c)

Symmetric SURF-TG distribution

^d)

Asymmetric SURF-TG distribution

^e)

Weak temperature and pressure couplings