Hi gmx users, I inserted my protein into Popc Bilayer . EM is fine, when I do equilibration the water molecules from oneside of bilayer moving to other side, it looks undistribution of water , but total sturucture in cubic form. can you give me detailed information regarding this problem is it due to pressure coupling?
; Berendsen temperature coupling is on in two groups Tcoupl = Berendsen tc-grps = POPC Protein SOL_Cl tau_t = 0.1 0.1 0.1 ref_t = 310 310 310 ; Anisotropic pressure coupling is on Pcoupl = berendsen pcoupltype = anisotropic tau_p = 2.0 2.0 2.0 2.0 2.0 2.0 compressibility = 4.5e-5 4.5e-5 4.5e-5 0 0 0 ref_p = 1.0 1.0 1.0 0 0 0 pbc = xyz Thanks in advance........
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