[gmx-users] Negative deuterium order parameters

[Poncho Arvayo Zatarain]

Hello: I made 5 simulation: pure DPPC+a molecule inside, pure DPPE+molecule inside, 50% DPPC-50% DPPE+molecule inside, 75% DPPC-25%DPPE+molecule inside and 25%DPPC-75% DPPE+molecule inside. All the graphics were fine, but when i plot my system with 25%DPPC-755DPPE+Molecule inside the graphic of deuterium order parameters is not in order, is very disordered, with negative and positive values. Is it possible the molecule modifies the deuterium order parameters when i increase the DPPE %? Does anybody knows a reference i can read about this? Thanks.