GROMACS version: 2021.4
GROMACS modification: No
Hello everyone,
I want to study (via molecular dynamics simulations) the effects of dehydration in phosphatidylglycerol (PG) bilayers.
I tried to simulate just membrane + water system, and encountered some strange artifacts related with the PG-lipid tails (e.g. the angle between the sn1 and sn2 chains near 180 degrees) when the water/lipid content is below 20.
Does anyone encountered this kind of artifacts?
Just further information, I’m using the CHARMM36 + TIP3P force fields and the system in the z-axis is composed by water-membrane-water.
Best regards,
Tiago H. Ferreira