Hi gmx users, <br>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<br>
is it due to pressure coupling?<br><br>; Berendsen temperature coupling is on in two groups<br>Tcoupl = Berendsen<br>tc-grps = POPC Protein SOL_Cl<br>tau_t = 0.1 0.1 0.1<br>
ref_t = 310 310 310<br>; Anisotropic pressure coupling is on<br>Pcoupl = berendsen<br>pcoupltype = anisotropic<br>tau_p = 2.0 2.0 2.0 2.0 2.0 2.0<br>
compressibility = 4.5e-5 4.5e-5 4.5e-5 0 0 0<br>ref_p = 1.0 1.0 1.0 0 0 0<br> pbc = xyz<br><br><br>Thanks in advance........<br>