Table 1.

Molecular dynamics (MD) simulations of LPS/DPPE membranes using the NVT/NPT equilibration protocol and different barostats, thermostats, and long-range electrostatic (LRE) approximations. Pressure (τ_p) and temperature (τ_T) coupling constants in ps. Simulations were performed in duplicate.

Systems	NVT Step	NPT Step	τp	τT	LRE
lps1	300 K	200 K	1.0	0.4	PME
lps2	300 K	200 K	0.1	0.4	PME
lps3	300 K	200 K	1.0	0.4	RF
lps4	300 K	200 K	0.1	0.4	RF
lps5	300 K	300 K	1.0	0.4	PME
lps6	300 K	300 K	0.1	0.4	PME
lps7	300 K	300 K	1.0	0.4	RF
lps8	300 K	300 K	0.1	0.4	RF
lps9	-	100 K→200 K→300 K	0.1	0.4	PME
lps10	100 K	100 K→200 K→300 K	0.1	0.4	PME
lps11 *	-	100 K→200 K→300 K	5.0	0.5	PME
lps12 *	100 K	100 K→200 K→300 K	5.0	0.5	PME

* All simulations were performed using the Berendsen thermostat and barostat, except lps11 and lps12 simulations, which were performed using the Parrinello–Rahman barostat and the Nose–Hoover thermostat. PME (Particle-Mesh Ewald). RF (Reaction Field).